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PUBCHEM-ZINC06244593

 MMsINC code: MMs03634338
Type: Neutral
Formula: C13H18N2O3S
SMILES:   S(O)(=O)(=O)c1nc2c(n1CCCCCC)cccc2
InChI:   InChI=1/C13H18N2O3S/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)14-13(15)19(16,17)18/h5-6,8-9H,2-4,7,10H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=27.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.364 g/mol  logS: -4.42504  SlogP: 2.564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670155  Sterimol/B1: 2.17471  Sterimol/B2: 4.12167  Sterimol/B3: 4.53819
  Sterimol/B4: 6.94905  Sterimol/L: 15.1451 
 
 Surface and Volume Properties
  Accessible surface: 514.107  Positive charged surface: 309.591  Negative charged surface: 204.516  Volume: 259.875
  Hydrophobic surface: 356.927  Hydrophilic surface: 157.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03634339
PUBCHEM-ZINC06244593