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PUBCHEM-ZINC06244593

 MMsINC code: MMs03634339
Type: Ionized
Formula: C13H17N2O3S-
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)/p-1

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Potential Energy
Epot(MMFF94)=38.5835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.356 g/mol  logS: -4.49656  SlogP: 2.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609172  Sterimol/B1: 2.3829  Sterimol/B2: 4.00584  Sterimol/B3: 4.32364
  Sterimol/B4: 6.81804  Sterimol/L: 15.1908 
 
 Surface and Volume Properties
  Accessible surface: 507.718  Positive charged surface: 287.44  Negative charged surface: 220.278  Volume: 258.375
  Hydrophobic surface: 358.761  Hydrophilic surface: 148.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03634338
PUBCHEM-ZINC06244593