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PUBCHEM-ZINC02501369

 MMsINC code: MMs02889776
Type: Neutral
Formula: C17H18N2O4S2
SMILES:   S1CCN(S(=O)(=O)c2ccc(cc2)CC)C1c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H18N2O4S2/c1-2-13-6-8-16(9-7-13)25(22,23)18-10-11-24-17(18)14-4-3-5-15(12-14)19(20)21/h3-9,12,17H,2,10-11H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.5282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.473 g/mol  logS: -5.86716  SlogP: 3.68897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120757  Sterimol/B1: 3.6843  Sterimol/B2: 4.12013  Sterimol/B3: 4.58035
  Sterimol/B4: 7.68248  Sterimol/L: 14.1383 
 
 Surface and Volume Properties
  Accessible surface: 548.003  Positive charged surface: 279.637  Negative charged surface: 268.366  Volume: 323.625
  Hydrophobic surface: 347.445  Hydrophilic surface: 200.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.