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ASINEX-ZINC04849167

 MMsINC code: MMs00379558
Type: Neutral
Formula: C20H16ClN3OS
SMILES:   Clc1ccccc1NC(=O)CSc1nc2c(cc1C#N)cc(cc2C)C
InChI:   InChI=1/C20H16ClN3OS/c1-12-7-13(2)19-14(8-12)9-15(10-22)20(24-19)26-11-18(25)23-17-6-4-3-5-16(17)21/h3-9H,11H2,1-2H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=93.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.887 g/mol  logS: -7.02212  SlogP: 5.10752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117636  Sterimol/B1: 2.65624  Sterimol/B2: 3.20606  Sterimol/B3: 3.77875
  Sterimol/B4: 8.24273  Sterimol/L: 19.2516 
 
 Surface and Volume Properties
  Accessible surface: 642.701  Positive charged surface: 316.235  Negative charged surface: 321.156  Volume: 349.5
  Hydrophobic surface: 492.081  Hydrophilic surface: 150.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.