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KEYORGANICS-ZINC04050357

 MMsINC code: MMs02118734
Type: Neutral
Formula: C20H12ClN3OS2
SMILES:   Clc1ccc(Oc2ncnc3c2sc(SCC#N)c3-c2ccccc2)cc1
InChI:   InChI=1/C20H12ClN3OS2/c21-14-6-8-15(9-7-14)25-19-18-17(23-12-24-19)16(13-4-2-1-3-5-13)20(27-18)26-11-10-22/h1-9,12H,11H2

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Potential Energy
Epot(MMFF94)=75.3008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.921 g/mol  logS: -8.72164  SlogP: 6.41968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621953  Sterimol/B1: 2.3129  Sterimol/B2: 3.36949  Sterimol/B3: 3.79255
  Sterimol/B4: 10.0629  Sterimol/L: 18.1104 
 
 Surface and Volume Properties
  Accessible surface: 655.813  Positive charged surface: 333.101  Negative charged surface: 322.712  Volume: 356.375
  Hydrophobic surface: 488.264  Hydrophilic surface: 167.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.