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ENAMINE-ZINC02636259

 MMsINC code: MMs01265817
Type: Ionized
Formula: C17H10Cl2NO4S-
SMILES:   Clc1cc(Cl)cc(C(=O)[O-])c1NS(=O)(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H11Cl2NO4S/c18-12-8-14(17(21)22)16(15(19)9-12)20-25(23,24)13-6-5-10-3-1-2-4-11(10)7-13/h1-9,20H,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.242 g/mol  logS: -6.62303  SlogP: 3.3109  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190618  Sterimol/B1: 3.8276  Sterimol/B2: 4.38697  Sterimol/B3: 4.82301
  Sterimol/B4: 6.72389  Sterimol/L: 13.7475 
 
 Surface and Volume Properties
  Accessible surface: 540.474  Positive charged surface: 178.548  Negative charged surface: 356.625  Volume: 315.75
  Hydrophobic surface: 416.32  Hydrophilic surface: 124.154
 
 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:


MMs01265816
ENAMINE-ZINC02636259