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NCID-ZINC01720081

 MMsINC code: MMs02345069
Type: Neutral
Formula: C9H17N2O3S+
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/p+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=52.8731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.312 g/mol  logS: -0.06483  SlogP: -0.312916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234518  Sterimol/B1: 3.08541  Sterimol/B2: 3.20119  Sterimol/B3: 3.92724
  Sterimol/B4: 5.46073  Sterimol/L: 11.4701 
 
 Surface and Volume Properties
  Accessible surface: 399.758  Positive charged surface: 266.646  Negative charged surface: 133.112  Volume: 207.375
  Hydrophobic surface: 186.406  Hydrophilic surface: 213.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02345070
NCID-ZINC01720081