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CHEMBRIDGE-ZINC00174088

 MMsINC code: MMs00592969
Type: Neutral
Formula: C12H9ClN2OS2
SMILES:   Clc1ccc(NC(=S)NC(=O)c2sccc2)cc1
InChI:   InChI=1/C12H9ClN2OS2/c13-8-3-5-9(6-4-8)14-12(17)15-11(16)10-2-1-7-18-10/h1-7H,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=95.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.802 g/mol  logS: -5.35932  SlogP: 3.5283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163277  Sterimol/B1: 2.6254  Sterimol/B2: 2.90198  Sterimol/B3: 3.70879
  Sterimol/B4: 4.05733  Sterimol/L: 17.0641 
 
 Surface and Volume Properties
  Accessible surface: 489.43  Positive charged surface: 191.651  Negative charged surface: 297.779  Volume: 246.75
  Hydrophobic surface: 378.082  Hydrophilic surface: 111.348
 
 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.