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ASINEX-ZINC04611148

 MMsINC code: MMs00355881
Type: Neutral
Formula: C14H20N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C14H20N2O4S/c1-3-12-6-4-5-9-15(12)21(19,20)13-8-7-11(2)14(10-13)16(17)18/h7-8,10,12H,3-6,9H2,1-2H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.39 g/mol  logS: -3.53227  SlogP: 2.85642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941374  Sterimol/B1: 2.29644  Sterimol/B2: 3.14324  Sterimol/B3: 4.39846
  Sterimol/B4: 7.32099  Sterimol/L: 13.9277 
 
 Surface and Volume Properties
  Accessible surface: 501.194  Positive charged surface: 287.243  Negative charged surface: 213.951  Volume: 278
  Hydrophobic surface: 366.203  Hydrophilic surface: 134.991
 
 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.