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CHEMDIV-ZINC00077110

 MMsINC code: MMs00830971
Type: Neutral
Formula: C13H9ClN4OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)Nc1ncccn1
InChI:   InChI=1/C13H9ClN4OS2/c14-8-2-3-10-9(6-8)17-13(21-10)20-7-11(19)18-12-15-4-1-5-16-12/h1-6H,7H2,(H,15,16,18,19)

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Potential Energy
Epot(MMFF94)=30.8302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.827 g/mol  logS: -5.92845  SlogP: 3.4705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020912  Sterimol/B1: 2.37265  Sterimol/B2: 2.37746  Sterimol/B3: 3.58938
  Sterimol/B4: 4.26752  Sterimol/L: 19.7944 
 
 Surface and Volume Properties
  Accessible surface: 545.13  Positive charged surface: 283.03  Negative charged surface: 262.099  Volume: 275.625
  Hydrophobic surface: 390.152  Hydrophilic surface: 154.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.