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CHEMBRIDGE-ZINC01160314

 MMsINC code: MMs00675850
Type: Ionized
Formula: C17H14ClN2O3S2-
SMILES:   Clc1ccc(SCC(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1
InChI:   InChI=1/C17H15ClN2O3S2/c1-10-13(16(22)23)3-2-4-14(10)19-17(24)20-15(21)9-25-12-7-5-11(18)6-8-12/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,24)/p-1

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Potential Energy
Epot(MMFF94)=69.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.895 g/mol  logS: -6.99081  SlogP: 2.61722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494007  Sterimol/B1: 2.21396  Sterimol/B2: 3.50477  Sterimol/B3: 4.9382
  Sterimol/B4: 7.43719  Sterimol/L: 19.216 
 
 Surface and Volume Properties
  Accessible surface: 644.34  Positive charged surface: 262.368  Negative charged surface: 381.973  Volume: 341.875
  Hydrophobic surface: 419.674  Hydrophilic surface: 224.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00675849
CHEMBRIDGE-ZINC01160314