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ASINEX-ZINC04020713

 MMsINC code: MMs00297028
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H18N2O4S/c1-10-5-7-14(8-6-10)20(18,19)12-4-3-11(2)13(9-12)15(16)17/h3-4,9-10H,5-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -3.51851  SlogP: 2.32382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238757  Sterimol/B1: 3.04788  Sterimol/B2: 3.37048  Sterimol/B3: 5.41595
  Sterimol/B4: 6.22229  Sterimol/L: 12.488 
 
 Surface and Volume Properties
  Accessible surface: 488.514  Positive charged surface: 277.713  Negative charged surface: 210.801  Volume: 263.5
  Hydrophobic surface: 339.209  Hydrophilic surface: 149.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.