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CHEMDIV-ZINC00109731

 MMsINC code: MMs00833283
Type: Neutral
Formula: C14H12ClN3S
SMILES:   Clc1cccc(Nc2ncnc3sc(cc23)C)c1C
InChI:   InChI=1/C14H12ClN3S/c1-8-6-10-13(16-7-17-14(10)19-8)18-12-5-3-4-11(15)9(12)2/h3-7H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=65.702 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: 0.0290625  Sterimol/B1: 2.36713  Sterimol/B2: 3.07454  Sterimol/B3: 3.18541
  Sterimol/B4: 6.87232  Sterimol/L: 14.5113 
 
 Surface and Volume Properties
  Accessible surface: 497.573  Positive charged surface: 249.036  Negative charged surface: 242.671  Volume: 260.5
  Hydrophobic surface: 425.835  Hydrophilic surface: 71.738
 
 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.