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ENAMINE-ZINC02640460

 MMsINC code: MMs01268717
Type: Neutral
Formula: C17H20N2O7S
SMILES:   S1(=O)(=O)CC(N(C(=O)COC(=O)\C=C\c2ccccc2[N+](=O)[O-])CC)CC1
InChI:   InChI=1/C17H20N2O7S/c1-2-18(14-9-10-27(24,25)12-14)16(20)11-26-17(21)8-7-13-5-3-4-6-15(13)19(22)23/h3-8,14H,2,9-12H2,1H3/b8-7+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=93.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.42 g/mol  logS: -3.91823  SlogP: 1.1868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364876  Sterimol/B1: 2.27798  Sterimol/B2: 2.57023  Sterimol/B3: 4.8811
  Sterimol/B4: 8.23444  Sterimol/L: 18.3867 
 
 Surface and Volume Properties
  Accessible surface: 639.266  Positive charged surface: 317.128  Negative charged surface: 322.138  Volume: 339.625
  Hydrophobic surface: 409.73  Hydrophilic surface: 229.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.