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ASINEX-ZINC04537431

 MMsINC code: MMs00349983
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C13H18N2O4S/c1-10-6-7-12(15(16)17)9-13(10)20(18,19)14-8-4-3-5-11(14)2/h6-7,9,11H,3-5,8H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=79.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -3.3305  SlogP: 2.46632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109  Sterimol/B1: 2.45829  Sterimol/B2: 3.24793  Sterimol/B3: 4.11804
  Sterimol/B4: 7.05952  Sterimol/L: 13.8989 
 
 Surface and Volume Properties
  Accessible surface: 465.781  Positive charged surface: 246.936  Negative charged surface: 218.845  Volume: 260.625
  Hydrophobic surface: 323.914  Hydrophilic surface: 141.867
 
 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.