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CHEMBRIDGE-ZINC01081678

 MMsINC code: MMs00659518
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ncccc2)c1NC(=O)c1ccccc1
InChI:   InChI=1/C22H21N3O2S/c26-20(15-9-3-1-4-10-15)25-22-19(16-11-5-2-6-12-17(16)28-22)21(27)24-18-13-7-8-14-23-18/h1,3-4,7-10,13-14H,2,5-6,11-12H2,(H,25,26)(H,23,24,27)

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Potential Energy
Epot(MMFF94)=104.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.94702  SlogP: 4.91654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584859  Sterimol/B1: 3.70168  Sterimol/B2: 3.72198  Sterimol/B3: 3.93599
  Sterimol/B4: 10.2287  Sterimol/L: 16.781 
 
 Surface and Volume Properties
  Accessible surface: 653.3  Positive charged surface: 399.504  Negative charged surface: 253.796  Volume: 367.25
  Hydrophobic surface: 579.802  Hydrophilic surface: 73.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.