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ENAMINE-ZINC03319733

 MMsINC code: MMs01369479
Type: Ionized
Formula: C17H11ClNO4S-
SMILES:   Clc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)c(cc1)C(=O)[O-]
InChI:   InChI=1/C17H12ClNO4S/c18-13-6-8-15(17(20)21)16(10-13)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.797 g/mol  logS: -5.88874  SlogP: 2.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322885  Sterimol/B1: 3.5475  Sterimol/B2: 4.10862  Sterimol/B3: 5.31663
  Sterimol/B4: 6.51822  Sterimol/L: 13.4497 
 
 Surface and Volume Properties
  Accessible surface: 518.417  Positive charged surface: 188.328  Negative charged surface: 321.99  Volume: 299
  Hydrophobic surface: 383.949  Hydrophilic surface: 134.468
 
 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:


MMs01369478
ENAMINE-ZINC03319733