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PUBCHEM-ZINC02047219

 MMsINC code: MMs02865301
Type: Ionized
Formula: C8H13N2O4S-
SMILES:   S(=O)(=O)([O-])CCN1C=CN(C=C1)CCO
InChI:   InChI=1/C8H14N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h1-4,11H,5-8H2,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=34.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.268 g/mol  logS: 0.49667  SlogP: -0.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750663  Sterimol/B1: 2.40418  Sterimol/B2: 3.07073  Sterimol/B3: 3.35693
  Sterimol/B4: 4.78813  Sterimol/L: 13.9671 
 
 Surface and Volume Properties
  Accessible surface: 421.356  Positive charged surface: 231.239  Negative charged surface: 190.117  Volume: 199.375
  Hydrophobic surface: 251.056  Hydrophilic surface: 170.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02865300
PUBCHEM-ZINC02047219