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CHEMBRIDGE-ZINC04998363

 MMsINC code: MMs00824826
Type: Neutral
Formula: C17H19N3O3S
SMILES:   s1cccc1C(=O)Nc1cc([N+](=O)[O-])c(N2CC(CCC2)C)cc1
InChI:   InChI=1/C17H19N3O3S/c1-12-4-2-8-19(11-12)14-7-6-13(10-15(14)20(22)23)18-17(21)16-5-3-9-24-16/h3,5-7,9-10,12H,2,4,8,11H2,1H3,(H,18,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=127.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.423 g/mol  logS: -4.8351  SlogP: 4.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564813  Sterimol/B1: 2.47917  Sterimol/B2: 2.60731  Sterimol/B3: 5.24784
  Sterimol/B4: 6.04482  Sterimol/L: 18.0002 
 
 Surface and Volume Properties
  Accessible surface: 578.802  Positive charged surface: 314.158  Negative charged surface: 264.644  Volume: 315.5
  Hydrophobic surface: 443.828  Hydrophilic surface: 134.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.