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NCID-ZINC01720083

 MMsINC code: MMs02345074
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+/m1/s1

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Potential Energy
Epot(MMFF94)=37.8831 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: 0.259341  Sterimol/B1: 2.67046  Sterimol/B2: 3.47111  Sterimol/B3: 4.10964
  Sterimol/B4: 6.82637  Sterimol/L: 10.8452 
 
 Surface and Volume Properties
  Accessible surface: 402.106  Positive charged surface: 247.304  Negative charged surface: 154.803  Volume: 210.375
  Hydrophobic surface: 185.418  Hydrophilic surface: 216.688
 
 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:


MMs02345073
NCID-ZINC01720083