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PUBCHEM-ZINC00314378

 MMsINC code: MMs02652723
Type: Ionized
Formula: C12H12NO6S-
SMILES:   S(=O)(=O)(C1CCCC1C(=O)[O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H13NO6S/c14-12(15)10-2-1-3-11(10)20(18,19)9-6-4-8(5-7-9)13(16)17/h4-7,10-11H,1-3H2,(H,14,15)/p-1/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -3.08272  SlogP: 0.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936511  Sterimol/B1: 3.1479  Sterimol/B2: 3.31362  Sterimol/B3: 4.23234
  Sterimol/B4: 5.14597  Sterimol/L: 14.317 
 
 Surface and Volume Properties
  Accessible surface: 461.014  Positive charged surface: 197.527  Negative charged surface: 263.488  Volume: 243.25
  Hydrophobic surface: 249.517  Hydrophilic surface: 211.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02652722
PUBCHEM-ZINC00314378