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CHEMBRIDGE-ZINC00615428

 MMsINC code: MMs00634361
Type: Neutral
Formula: C14H11ClN6OS
SMILES:   Clc1ccc(nc1)NC(=O)CSc1nnnn1-c1ccccc1
InChI:   InChI=1/C14H11ClN6OS/c15-10-6-7-12(16-8-10)17-13(22)9-23-14-18-19-20-21(14)11-4-2-1-3-5-11/h1-8H,9H2,(H,16,17,22)

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Potential Energy
Epot(MMFF94)=87.9875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.802 g/mol  logS: -4.46031  SlogP: 2.4415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141213  Sterimol/B1: 2.42267  Sterimol/B2: 2.75267  Sterimol/B3: 2.84536
  Sterimol/B4: 7.53972  Sterimol/L: 18.1888 
 
 Surface and Volume Properties
  Accessible surface: 574.984  Positive charged surface: 261.245  Negative charged surface: 280.097  Volume: 290.5
  Hydrophobic surface: 442.866  Hydrophilic surface: 132.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.