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ENAMINE-ZINC03227283

 MMsINC code: MMs01316964
Type: Ionized
Formula: C11H6Cl2NO4S2-
SMILES:   Clc1sc(Cl)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C11H7Cl2NO4S2/c12-9-5-8(10(13)19-9)20(17,18)14-7-3-1-6(2-4-7)11(15)16/h1-5,14H,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.8882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.21 g/mol  logS: -5.02142  SlogP: 2.2192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2501  Sterimol/B1: 3.15735  Sterimol/B2: 3.77012  Sterimol/B3: 5.34214
  Sterimol/B4: 6.12008  Sterimol/L: 12.3798 
 
 Surface and Volume Properties
  Accessible surface: 484.625  Positive charged surface: 124.87  Negative charged surface: 359.754  Volume: 254.5
  Hydrophobic surface: 319.211  Hydrophilic surface: 165.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01316963
ENAMINE-ZINC03227283