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KEYORGANICS-ZINC01394849

 MMsINC code: MMs02102354
Type: Neutral
Formula: C16H9ClN4S
SMILES:   Clc1sc(cn1)Cn1cc(c2c1cccc2)C=C(C#N)C#N
InChI:   InChI=1/C16H9ClN4S/c17-16-20-8-13(22-16)10-21-9-12(5-11(6-18)7-19)14-3-1-2-4-15(14)21/h1-5,8-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.795 g/mol  logS: -4.93898  SlogP: 4.49647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137949  Sterimol/B1: 2.47843  Sterimol/B2: 3.84304  Sterimol/B3: 4.31719
  Sterimol/B4: 8.62968  Sterimol/L: 15.439 
 
 Surface and Volume Properties
  Accessible surface: 535.107  Positive charged surface: 221.923  Negative charged surface: 307.407  Volume: 288.75
  Hydrophobic surface: 350.847  Hydrophilic surface: 184.26
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.