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CHEMDIV-ZINC00109742

 MMsINC code: MMs00833285
Type: Neutral
Formula: C14H12ClN3S
SMILES:   Clc1cc(Nc2ncnc3sc(cc23)C)ccc1C
InChI:   InChI=1/C14H12ClN3S/c1-8-3-4-10(6-12(8)15)18-13-11-5-9(2)19-14(11)17-7-16-13/h3-7H,1-2H3,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.79 g/mol  logS: -5.6924  SlogP: 4.70514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242602  Sterimol/B1: 2.67106  Sterimol/B2: 3.29763  Sterimol/B3: 4.54218
  Sterimol/B4: 5.44824  Sterimol/L: 15.4492 
 
 Surface and Volume Properties
  Accessible surface: 503.995  Positive charged surface: 256.887  Negative charged surface: 241.549  Volume: 258
  Hydrophobic surface: 423.692  Hydrophilic surface: 80.303
 
 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.