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CHEMDIV-ZINC06876751

 MMsINC code: MMs01051841
Type: Ionized
Formula: C13H10Cl2NO2S-
SMILES:   Clc1cc(NCc2sc(cc2C)C(=O)[O-])cc(Cl)c1
InChI:   InChI=1/C13H11Cl2NO2S/c1-7-2-11(13(17)18)19-12(7)6-16-10-4-8(14)3-9(15)5-10/h2-5,16H,6H2,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.2 g/mol  logS: -4.76773  SlogP: 3.60532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108154  Sterimol/B1: 2.26401  Sterimol/B2: 3.44816  Sterimol/B3: 5.51201
  Sterimol/B4: 6.34303  Sterimol/L: 15.5238 
 
 Surface and Volume Properties
  Accessible surface: 515.217  Positive charged surface: 176.849  Negative charged surface: 338.368  Volume: 263.25
  Hydrophobic surface: 409.396  Hydrophilic surface: 105.821
 
 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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Parent related molecule:


MMs01051840
CHEMDIV-ZINC06876751