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PUBCHEM-ZINC06157018

 MMsINC code: MMs03568058
Type: Neutral
Formula: C27H20ClN3O2S
SMILES:   Clc1ccc(NC(=O)CSc2nc(cc(-c3ccccc3)c2C#N)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C27H20ClN3O2S/c1-33-22-13-7-19(8-14-22)25-15-23(18-5-3-2-4-6-18)24(16-29)27(31-25)34-17-26(32)30-21-11-9-20(28)10-12-21/h2-15H,17H2,1H3,(H,30,32)

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Potential Energy
Epot(MMFF94)=130.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.995 g/mol  logS: -9.41299  SlogP: 6.68008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195499  Sterimol/B1: 2.57418  Sterimol/B2: 2.77879  Sterimol/B3: 3.48987
  Sterimol/B4: 13.3811  Sterimol/L: 20.918 
 
 Surface and Volume Properties
  Accessible surface: 787.275  Positive charged surface: 396.694  Negative charged surface: 380.894  Volume: 447.875
  Hydrophobic surface: 635.881  Hydrophilic surface: 151.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.