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PUBCHEM-ZINC01945637

 MMsINC code: MMs02833779
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(NC(=O)c2cc([N+](=O)[O-])c(cc2)C)c(cc1CC)C(OCC)=O
InChI:   InChI=1/C17H18N2O5S/c1-4-12-9-13(17(21)24-5-2)16(25-12)18-15(20)11-7-6-10(3)14(8-11)19(22)23/h6-9H,4-5H2,1-3H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -5.49468  SlogP: 3.95609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179841  Sterimol/B1: 2.05699  Sterimol/B2: 2.26904  Sterimol/B3: 3.4494
  Sterimol/B4: 10.3646  Sterimol/L: 15.9043 
 
 Surface and Volume Properties
  Accessible surface: 625.567  Positive charged surface: 354.095  Negative charged surface: 271.471  Volume: 321.75
  Hydrophobic surface: 445.191  Hydrophilic surface: 180.376
 
 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.