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CHEMDIV-ZINC06806380

 MMsINC code: MMs01033716
Type: Neutral
Formula: C16H14ClN3OS
SMILES:   Clc1cc(ccc1NC(=O)c1sc(nc1C)-n1cccc1)C
InChI:   InChI=1/C16H14ClN3OS/c1-10-5-6-13(12(17)9-10)19-15(21)14-11(2)18-16(22-14)20-7-3-4-8-20/h3-9H,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=74.7815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.827 g/mol  logS: -4.66185  SlogP: 4.45634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113148  Sterimol/B1: 2.4546  Sterimol/B2: 3.27886  Sterimol/B3: 4.72498
  Sterimol/B4: 5.52268  Sterimol/L: 18.2322 
 
 Surface and Volume Properties
  Accessible surface: 568.594  Positive charged surface: 273.444  Negative charged surface: 295.15  Volume: 296.5
  Hydrophobic surface: 486.683  Hydrophilic surface: 81.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.