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ENAMINE-ZINC05121326

 MMsINC code: MMs01589928
Type: Neutral
Formula: C15H16N2O7S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(OC)ccc1OC
InChI:   InChI=1/C15H16N2O7S/c1-22-11-5-7-14(24-3)15(9-11)25(20,21)16-12-8-10(17(18)19)4-6-13(12)23-2/h4-9,16H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4704 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: 0.271856  Sterimol/B1: 2.50832  Sterimol/B2: 4.64976  Sterimol/B3: 6.52673
  Sterimol/B4: 7.99796  Sterimol/L: 12.9073 
 
 Surface and Volume Properties
  Accessible surface: 559.183  Positive charged surface: 348.138  Negative charged surface: 211.045  Volume: 305.75
  Hydrophobic surface: 392.985  Hydrophilic surface: 166.198
 
 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.