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ENAMINE-ZINC03884797

 MMsINC code: MMs01526829
Type: Ionized
Formula: C15H11N2O6S4-
SMILES:   s1cccc1S(=O)(=O)Nc1cc(cc(NS(=O)(=O)c2sccc2)c1)C(=O)[O-]
InChI:   InChI=1/C15H12N2O6S4/c18-15(19)10-7-11(16-26(20,21)13-3-1-5-24-13)9-12(8-10)17-27(22,23)14-4-2-6-25-14/h1-9,16-17H,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.525 g/mol  logS: -4.86843  SlogP: 1.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20784  Sterimol/B1: 2.25756  Sterimol/B2: 3.56495  Sterimol/B3: 5.85571
  Sterimol/B4: 8.63775  Sterimol/L: 14.694 
 
 Surface and Volume Properties
  Accessible surface: 607.536  Positive charged surface: 222.911  Negative charged surface: 384.625  Volume: 342.375
  Hydrophobic surface: 349.013  Hydrophilic surface: 258.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01526828
ENAMINE-ZINC03884797