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ENAMINE-ZINC03346605

 MMsINC code: MMs01386733
Type: Neutral
Formula: C19H14N2O7S2
SMILES:   s1cccc1S(=O)(=O)Nc1ccc(cc1)C(OCC(=O)c1cc([N+](=O)[O-])ccc1)=
O
InChI:   InChI=1/C19H14N2O7S2/c22-17(14-3-1-4-16(11-14)21(24)25)12-28-19(23)13-6-8-15(9-7-13)20-30(26,27)18-5-2-10-29-18/h1-11,20H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.46 g/mol  logS: -6.28294  SlogP: 3.4968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692084  Sterimol/B1: 3.67675  Sterimol/B2: 3.80665  Sterimol/B3: 5.27447
  Sterimol/B4: 5.48618  Sterimol/L: 20.2291 
 
 Surface and Volume Properties
  Accessible surface: 670.42  Positive charged surface: 279.675  Negative charged surface: 390.745  Volume: 363.125
  Hydrophobic surface: 431.66  Hydrophilic surface: 238.76
 
 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.