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ANALYTICONDISCOVERY-ZINC05396981

 MMsINC code: MMs00035918
Type: Neutral
Formula: C28H28N4O3S
SMILES:   S(=O)(=O)(N1CC2CC(C1)CN1C2=CC=C(c2cccnc2)C1=O)c1c2c(ccc1)c(N
(C)C)ccc2
InChI:   InChI=1/C28H28N4O3S/c1-30(2)26-9-3-8-24-23(26)7-4-10-27(24)36(34,35)31-16-19-14-21(18-31)25-12-11-22(28(33)32(25)17-19)20-6-5-13-29-15-20/h3-13,15,19,21H,14,16-18H2,1-2H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.623 g/mol  logS: -5.24795  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981073  Sterimol/B1: 3.26475  Sterimol/B2: 3.537  Sterimol/B3: 5.6045
  Sterimol/B4: 7.30305  Sterimol/L: 20.3678 
 
 Surface and Volume Properties
  Accessible surface: 731.578  Positive charged surface: 513.889  Negative charged surface: 207.942  Volume: 459.75
  Hydrophobic surface: 661.152  Hydrophilic surface: 70.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.