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ANALYTICONDISCOVERY-ZINC03841486

 MMsINC code: MMs00028334
Type: Neutral
Formula: C27H27FN4O3S
SMILES:   S(=O)(=O)(NC1=CC=C2N(CC3CC2CN(C3)Cc2c3c(n(c2)C)cccc3)C1=O)c1
cc(F)ccc1
InChI:   InChI=1/C27H27FN4O3S/c1-30-15-20(23-7-2-3-8-26(23)30)17-31-13-18-11-19(16-31)25-10-9-24(27(33)32(25)14-18)29-36(34,35)22-6-4-5-21(28)12-22/h2-10,12,15,18-19,29H,11,13-14,16-17H2,1H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.602 g/mol  logS: -5.05796  SlogP: 3.9832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238604  Sterimol/B1: 2.62677  Sterimol/B2: 3.01291  Sterimol/B3: 7.28986
  Sterimol/B4: 9.57929  Sterimol/L: 15.4383 
 
 Surface and Volume Properties
  Accessible surface: 704.082  Positive charged surface: 452.847  Negative charged surface: 248.685  Volume: 452.125
  Hydrophobic surface: 592.008  Hydrophilic surface: 112.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00028335
ANALYTICONDISCOVERY-ZINC03841486