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PUBCHEM-ZINC06223189

 MMsINC code: MMs03618368
Type: Ionized
Formula: C14H13N2O4S-
SMILES:   S(=O)(=O)(NNCc1ccccc1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H14N2O4S/c17-14(18)12-8-4-5-9-13(12)21(19,20)16-15-10-11-6-2-1-3-7-11/h1-9,15-16H,10H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -3.20054  SlogP: 0.2996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144391  Sterimol/B1: 2.88352  Sterimol/B2: 3.6694  Sterimol/B3: 5.10034
  Sterimol/B4: 5.52123  Sterimol/L: 13.2666 
 
 Surface and Volume Properties
  Accessible surface: 503.404  Positive charged surface: 234.758  Negative charged surface: 268.647  Volume: 265.125
  Hydrophobic surface: 350.687  Hydrophilic surface: 152.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs03618367
PUBCHEM-ZINC06223189