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CHEMBRIDGE-ZINC00959457

 MMsINC code: MMs00648953
Type: Neutral
Formula: C18H18N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)C=C(C)C
InChI:   InChI=1/C18H18N2O5S/c1-4-25-18(22)16-14(12-6-5-7-13(9-12)20(23)24)10-26-17(16)19-15(21)8-11(2)3/h5-10H,4H2,1-3H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -6.63456  SlogP: 4.4047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604866  Sterimol/B1: 2.50988  Sterimol/B2: 3.08754  Sterimol/B3: 5.18684
  Sterimol/B4: 9.11542  Sterimol/L: 18.1964 
 
 Surface and Volume Properties
  Accessible surface: 637.894  Positive charged surface: 333.552  Negative charged surface: 304.342  Volume: 335.875
  Hydrophobic surface: 477.648  Hydrophilic surface: 160.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.