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ENAMINE-ZINC03247630

 MMsINC code: MMs01328780
Type: Neutral
Formula: C17H15ClN4S
SMILES:   Clc1ccc(cc1)C=1N(\N=C\c2cccnc2)/C(/SC=1)=N\CC
InChI:   InChI=1/C17H15ClN4S/c1-2-20-17-22(21-11-13-4-3-9-19-10-13)16(12-23-17)14-5-7-15(18)8-6-14/h3-12H,2H2,1H3/b20-17+,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.854 g/mol  logS: -4.26938  SlogP: 4.4922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134625  Sterimol/B1: 2.89966  Sterimol/B2: 3.67196  Sterimol/B3: 4.62772
  Sterimol/B4: 8.46583  Sterimol/L: 13.0285 
 
 Surface and Volume Properties
  Accessible surface: 568.356  Positive charged surface: 295.862  Negative charged surface: 272.494  Volume: 316
  Hydrophobic surface: 453.73  Hydrophilic surface: 114.626
 
 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.