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ENAMINE-ZINC05126764

 MMsINC code: MMs01590269
Type: Neutral
Formula: C15H16N2O7S
SMILES:   S(=O)(=O)(Nc1cc(OC)c(OC)cc1)c1cc([N+](=O)[O-])c(OC)cc1
InChI:   InChI=1/C15H16N2O7S/c1-22-13-7-5-11(9-12(13)17(18)19)25(20,21)16-10-4-6-14(23-2)15(8-10)24-3/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.366 g/mol  logS: -3.98809  SlogP: 2.4214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280502  Sterimol/B1: 3.38213  Sterimol/B2: 4.82741  Sterimol/B3: 5.20817
  Sterimol/B4: 6.95641  Sterimol/L: 14.2408 
 
 Surface and Volume Properties
  Accessible surface: 572.772  Positive charged surface: 371.323  Negative charged surface: 201.449  Volume: 305.625
  Hydrophobic surface: 399.589  Hydrophilic surface: 173.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.