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CHEMBRIDGE-ZINC02918404

 MMsINC code: MMs00741345
Type: Neutral
Formula: C14H11ClN2S
SMILES:   Clc1ccc(cc1)C1SC(=NN1)c1ccccc1
InChI:   InChI=1/C14H11ClN2S/c15-12-8-6-11(7-9-12)14-17-16-13(18-14)10-4-2-1-3-5-10/h1-9,14,17H/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=79.1115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.775 g/mol  logS: -5.06145  SlogP: 4.1323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974518  Sterimol/B1: 3.56356  Sterimol/B2: 3.68856  Sterimol/B3: 3.88075
  Sterimol/B4: 4.61861  Sterimol/L: 15.7775 
 
 Surface and Volume Properties
  Accessible surface: 492.303  Positive charged surface: 223.349  Negative charged surface: 268.955  Volume: 248.75
  Hydrophobic surface: 411.355  Hydrophilic surface: 80.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.