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PUBCHEM-ZINC06160582

 MMsINC code: MMs03571848
Type: Neutral
Formula: C14H12ClN3S2
SMILES:   Clc1ccc(cc1)C=1C(=N)C(C#N)C(SC)=NC=1SC
InChI:   InChI=1/C14H12ClN3S2/c1-19-13-10(7-16)12(17)11(14(18-13)20-2)8-3-5-9(15)6-4-8/h3-6,10,17H,1-2H3/b17-12+/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=58.8179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.856 g/mol  logS: -6.01029  SlogP: 4.30625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879417  Sterimol/B1: 2.54526  Sterimol/B2: 2.81451  Sterimol/B3: 3.77998
  Sterimol/B4: 8.82818  Sterimol/L: 15.4443 
 
 Surface and Volume Properties
  Accessible surface: 517.345  Positive charged surface: 229.126  Negative charged surface: 288.219  Volume: 284
  Hydrophobic surface: 339.383  Hydrophilic surface: 177.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.