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PUBCHEM-ZINC06846683

 MMsINC code: MMs03874052
Type: Neutral
Formula: C17H17N3O6S
SMILES:   s1c(ccc1C)C(=O)NCC(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1)C)=O
InChI:   InChI=1/C17H17N3O6S/c1-10-6-7-14(27-10)17(23)18-9-15(21)26-11(2)16(22)19-12-4-3-5-13(8-12)20(24)25/h3-8,11H,9H2,1-2H3,(H,18,23)(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=88.5792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -5.17311  SlogP: 2.26492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272378  Sterimol/B1: 2.3317  Sterimol/B2: 2.59726  Sterimol/B3: 5.18996
  Sterimol/B4: 5.78835  Sterimol/L: 22.4978 
 
 Surface and Volume Properties
  Accessible surface: 658.704  Positive charged surface: 322.167  Negative charged surface: 336.537  Volume: 338.5
  Hydrophobic surface: 432.6  Hydrophilic surface: 226.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.