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CHEMBRIDGE-ZINC00289225

 MMsINC code: MMs00601814
Type: Neutral
Formula: C14H10ClN3OS
SMILES:   Clc1ccc(NC(=O)Nc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C14H10ClN3OS/c15-9-5-7-10(8-6-9)16-13(19)18-14-17-11-3-1-2-4-12(11)20-14/h1-8H,(H2,16,17,18,19)

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Potential Energy
Epot(MMFF94)=46.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.773 g/mol  logS: -5.27319  SlogP: 4.5937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010317  Sterimol/B1: 2.60123  Sterimol/B2: 2.77105  Sterimol/B3: 3.48899
  Sterimol/B4: 4.32203  Sterimol/L: 17.6806 
 
 Surface and Volume Properties
  Accessible surface: 514.244  Positive charged surface: 246.505  Negative charged surface: 267.739  Volume: 259.375
  Hydrophobic surface: 414.401  Hydrophilic surface: 99.843
 
 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.