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CHEMDIV-ZINC06895921

MMsINC code: MMs01058122

Type: Ionized
Formula: C13H11ClNO2S-
SMILES:   Clc1cccc(NCc2sc(cc2)C(=O)[O-])c1C
InChI:   InChI=1/C13H12ClNO2S/c1-8-10(14)3-2-4-11(8)15-7-9-5-6-12(18-9)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.755 g/mol  logS: -4.03344  SlogP: 2.95192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608962  Sterimol/B1: 2.29087  Sterimol/B2: 3.71829  Sterimol/B3: 4.01218
  Sterimol/B4: 6.44516  Sterimol/L: 15.4881 
 
 Surface and Volume Properties
  Accessible surface: 488.041  Positive charged surface: 205.501  Negative charged surface: 282.54  Volume: 246.375
  Hydrophobic surface: 387.021  Hydrophilic surface: 101.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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MMs01058121
CHEMDIV-ZINC06895921