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NCID-ZINC01720082

 MMsINC code: MMs02345072
Type: Ionized
Formula: C9H16N2O3S
SMILES:   S(=O)(=O)([O-])C1CC(C[N+](CC1)(C)C)C#N
InChI:   InChI=1/C9H16N2O3S/c1-11(2)4-3-9(15(12,13)14)5-8(6-10)7-11/h8-9H,3-5,7H2,1-2H3/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -0.13635  SlogP: -0.089816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305544  Sterimol/B1: 3.39651  Sterimol/B2: 3.44339  Sterimol/B3: 3.85542
  Sterimol/B4: 5.33426  Sterimol/L: 11.1282 
 
 Surface and Volume Properties
  Accessible surface: 398.221  Positive charged surface: 248.359  Negative charged surface: 149.862  Volume: 209
  Hydrophobic surface: 188.393  Hydrophilic surface: 209.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02345071
NCID-ZINC01720082