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CHEMBRIDGE-ZINC00950501

 MMsINC code: MMs00647585
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1cc(-c2cc([N+](=O)[O-])ccc2)c(C(OCC)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C17H18N2O5S/c1-4-24-17(21)14-13(9-25-16(14)18-15(20)10(2)3)11-6-5-7-12(8-11)19(22)23/h5-10H,4H2,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.88843  SlogP: 4.0945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824373  Sterimol/B1: 2.51963  Sterimol/B2: 3.38014  Sterimol/B3: 4.97873
  Sterimol/B4: 9.09645  Sterimol/L: 17.2009 
 
 Surface and Volume Properties
  Accessible surface: 605.216  Positive charged surface: 314.771  Negative charged surface: 290.445  Volume: 323.375
  Hydrophobic surface: 411.384  Hydrophilic surface: 193.832
 
 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.