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APOLLO-ZINC04216120

 MMsINC code: MMs00056903
Type: Neutral
Formula: C17H25N3O6S
SMILES:   S(=O)(=O)(C)c1cc([N+](=O)[O-])c(NC2CCN(CC2)C(OC(C)(C)C)=O)cc
1
InChI:   InChI=1/C17H25N3O6S/c1-17(2,3)26-16(21)19-9-7-12(8-10-19)18-14-6-5-13(27(4,24)25)11-15(14)20(22)23/h5-6,11-12,18H,7-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=84.3397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.468 g/mol  logS: -3.78967  SlogP: 2.8097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689781  Sterimol/B1: 2.87611  Sterimol/B2: 4.65197  Sterimol/B3: 4.95647
  Sterimol/B4: 5.39769  Sterimol/L: 18.4923 
 
 Surface and Volume Properties
  Accessible surface: 652.846  Positive charged surface: 384.229  Negative charged surface: 268.617  Volume: 352.625
  Hydrophobic surface: 434.035  Hydrophilic surface: 218.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.