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CHEMBLOCK-ZINC04558060

 MMsINC code: MMs00556760
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H22N2O4S/c1-15(2)8-13-9-16(3,10-15)11-17(13)23(21,22)14-6-4-5-12(7-14)18(19)20/h4-7,13H,8-11H2,1-3H3/t13-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=90.1314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -4.50197  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25546  Sterimol/B1: 1.9979  Sterimol/B2: 3.60343  Sterimol/B3: 4.89704
  Sterimol/B4: 8.17249  Sterimol/L: 13.5614 
 
 Surface and Volume Properties
  Accessible surface: 503.105  Positive charged surface: 277.19  Negative charged surface: 225.915  Volume: 299.375
  Hydrophobic surface: 326.403  Hydrophilic surface: 176.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.