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PUBCHEM-ZINC06004978

 MMsINC code: MMs03484957
Type: Neutral
Formula: C12H17N2O3S+
SMILES:   S(O)(=O)(=O)c1[n+](c2c([nH]1)cccc2)CC(CC)C
InChI:   InChI=1/C12H16N2O3S/c1-3-9(2)8-14-11-7-5-4-6-10(11)13-12(14)18(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)/p+1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=71.9524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.345 g/mol  logS: -3.57198  SlogP: 1.4489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105598  Sterimol/B1: 2.46576  Sterimol/B2: 3.8129  Sterimol/B3: 3.82955
  Sterimol/B4: 7.31686  Sterimol/L: 13.1034 
 
 Surface and Volume Properties
  Accessible surface: 458.629  Positive charged surface: 276.107  Negative charged surface: 182.522  Volume: 243.375
  Hydrophobic surface: 268.581  Hydrophilic surface: 190.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs03484958
PUBCHEM-ZINC06004978