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ENAMINE-ZINC06844757

 MMsINC code: MMs01703754
Type: Neutral
Formula: C17H17N3O6S
SMILES:   s1c(ccc1C)C(=O)NCC(OCC(=O)Nc1ccc(cc1[N+](=O)[O-])C)=O
InChI:   InChI=1/C17H17N3O6S/c1-10-3-5-12(13(7-10)20(24)25)19-15(21)9-26-16(22)8-18-17(23)14-6-4-11(2)27-14/h3-7H,8-9H2,1-2H3,(H,18,23)(H,19,21)

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Potential Energy
Epot(MMFF94)=94.1622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.404 g/mol  logS: -5.31982  SlogP: 2.18484  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00731908  Sterimol/B1: 2.50297  Sterimol/B2: 2.9048  Sterimol/B3: 3.14734
  Sterimol/B4: 6.36414  Sterimol/L: 22.3181 
 
 Surface and Volume Properties
  Accessible surface: 667.189  Positive charged surface: 346.172  Negative charged surface: 321.017  Volume: 337.625
  Hydrophobic surface: 459.308  Hydrophilic surface: 207.881
 
 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.