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NCID-ZINC01720080

 MMsINC code: MMs02345067
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+/m0/s1

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Potential Energy
Epot(MMFF94)=47.2855 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: 0.187523  Sterimol/B1: 2.31505  Sterimol/B2: 2.69063  Sterimol/B3: 4.22668
  Sterimol/B4: 7.21862  Sterimol/L: 11.3468 
 
 Surface and Volume Properties
  Accessible surface: 407.379  Positive charged surface: 270.413  Negative charged surface: 136.967  Volume: 208.875
  Hydrophobic surface: 178.232  Hydrophilic surface: 229.147
 
 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


MMs02345068
NCID-ZINC01720080