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CHEMDIV-ZINC04192520

 MMsINC code: MMs00931781
Type: Neutral
Formula: C25H23FN2OS
SMILES:   S(C(C)c1ccccc1)c1c2c(n(c1)CCNC(=O)c1ccccc1F)cccc2
InChI:   InChI=1/C25H23FN2OS/c1-18(19-9-3-2-4-10-19)30-24-17-28(23-14-8-6-12-21(23)24)16-15-27-25(29)20-11-5-7-13-22(20)26/h2-14,17-18H,15-16H2,1H3,(H,27,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.536 g/mol  logS: -6.92075  SlogP: 6.4256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551581  Sterimol/B1: 2.17696  Sterimol/B2: 4.30369  Sterimol/B3: 5.86291
  Sterimol/B4: 8.5061  Sterimol/L: 20.6381 
 
 Surface and Volume Properties
  Accessible surface: 725.96  Positive charged surface: 390.04  Negative charged surface: 329.692  Volume: 402.75
  Hydrophobic surface: 634.968  Hydrophilic surface: 90.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.