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IBS-ZINC00523005

 MMsINC code: MMs01745616
Type: Neutral
Formula: C14H10ClN3OS2
SMILES:   Clc1sc(cc1)C(=O)c1sc(nc1N)Nc1ccccc1
InChI:   InChI=1/C14H10ClN3OS2/c15-10-7-6-9(20-10)11(19)12-13(16)18-14(21-12)17-8-4-2-1-3-5-8/h1-7H,16H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=61.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.839 g/mol  logS: -5.58666  SlogP: 4.4148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125744  Sterimol/B1: 2.63121  Sterimol/B2: 2.70226  Sterimol/B3: 4.58007
  Sterimol/B4: 5.58476  Sterimol/L: 16.7446 
 
 Surface and Volume Properties
  Accessible surface: 529.08  Positive charged surface: 237.687  Negative charged surface: 291.393  Volume: 277.375
  Hydrophobic surface: 398.487  Hydrophilic surface: 130.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.