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ENAMINE-ZINC05071632

 MMsINC code: MMs01582937
Type: Tautomer
Formula: C12H13NO4S
SMILES:   S(\C(=C(/O)\C)\C(=O)CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H13NO4S/c1-3-10(15)12(8(2)14)18-11-7-5-4-6-9(11)13(16)17/h4-7,14H,3H2,1-2H3/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.305 g/mol  logS: -3.9898  SlogP: 3.4555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.285417  Sterimol/B1: 2.50028  Sterimol/B2: 4.33346  Sterimol/B3: 4.98057
  Sterimol/B4: 8.05802  Sterimol/L: 11.3645 
 
 Surface and Volume Properties
  Accessible surface: 456.772  Positive charged surface: 227.544  Negative charged surface: 229.228  Volume: 235.125
  Hydrophobic surface: 292.099  Hydrophilic surface: 164.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs01582936
ENAMINE-ZINC05071632