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ENAMINE-ZINC03449941

 MMsINC code: MMs01449783
Type: Neutral
Formula: C17H17N3O9S
SMILES:   S1(=O)(=O)CC(NC(=O)COC(=O)CCN2C(=O)c3c(cccc3[N+](=O)[O-])C2=
O)CC1
InChI:   InChI=1/C17H17N3O9S/c21-13(18-10-5-7-30(27,28)9-10)8-29-14(22)4-6-19-16(23)11-2-1-3-12(20(25)26)15(11)17(19)24/h1-3,10H,4-9H2,(H,18,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.401 g/mol  logS: -3.6494  SlogP: -0.5726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0378256  Sterimol/B1: 3.07837  Sterimol/B2: 3.16891  Sterimol/B3: 4.98997
  Sterimol/B4: 6.21434  Sterimol/L: 20.9764 
 
 Surface and Volume Properties
  Accessible surface: 672.945  Positive charged surface: 356.271  Negative charged surface: 316.674  Volume: 346.875
  Hydrophobic surface: 374.892  Hydrophilic surface: 298.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.