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PUBCHEM-ZINC01149736

 MMsINC code: MMs02779607
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H19N3O5S/c1-17(2,3)19-26(24,25)15-10-6-13(7-11-15)18-16(21)12-4-8-14(9-5-12)20(22)23/h4-11,19H,1-3H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=93.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -4.96471  SlogP: 2.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484511  Sterimol/B1: 3.14558  Sterimol/B2: 3.17647  Sterimol/B3: 4.71512
  Sterimol/B4: 5.65421  Sterimol/L: 19.1787 
 
 Surface and Volume Properties
  Accessible surface: 595.792  Positive charged surface: 293.845  Negative charged surface: 301.947  Volume: 328.75
  Hydrophobic surface: 360.024  Hydrophilic surface: 235.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.