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PUBCHEM-ZINC01973718

 MMsINC code: MMs02836024
Type: Neutral
Formula: C17H18N2O5S
SMILES:   s1c(C)c(-c2ccc([N+](=O)[O-])cc2)c(C(OCC)=O)c1NC(=O)CC
InChI:   InChI=1/C17H18N2O5S/c1-4-13(20)18-16-15(17(21)24-5-2)14(10(3)25-16)11-6-8-12(9-7-11)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)=86.1677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.406 g/mol  logS: -6.00005  SlogP: 4.15692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593578  Sterimol/B1: 3.20494  Sterimol/B2: 3.63538  Sterimol/B3: 4.8985
  Sterimol/B4: 7.69844  Sterimol/L: 17.6455 
 
 Surface and Volume Properties
  Accessible surface: 605.826  Positive charged surface: 331.953  Negative charged surface: 273.873  Volume: 325
  Hydrophobic surface: 417.062  Hydrophilic surface: 188.764
 
 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.