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ASINEX-ZINC00087734

 MMsINC code: MMs00072653
Type: Ionized
Formula: C13H12NO4S2-
SMILES:   s1cccc1S(=O)(=O)NC(Cc1ccccc1)C(=O)[O-]
InChI:   InChI=1/C13H13NO4S2/c15-13(16)11(9-10-5-2-1-3-6-10)14-20(17,18)12-7-4-8-19-12/h1-8,11,14H,9H2,(H,15,16)/p-1/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -3.27353  SlogP: 0.38757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274146  Sterimol/B1: 2.42225  Sterimol/B2: 3.51403  Sterimol/B3: 4.42729
  Sterimol/B4: 6.96062  Sterimol/L: 11.3956 
 
 Surface and Volume Properties
  Accessible surface: 458.026  Positive charged surface: 211.308  Negative charged surface: 246.718  Volume: 263.125
  Hydrophobic surface: 306.794  Hydrophilic surface: 151.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00072652
ASINEX-ZINC00087734