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SPECS-ZINC00330663

 MMsINC code: MMs03932589
Type: Neutral
Formula: C6H11N2S+
SMILES:   s1cc[n+](C)c1N(C)C
InChI:   InChI=1/C6H11N2S/c1-7(2)6-8(3)4-5-9-6/h4-5H,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=41.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.234 g/mol  logS: -0.65328  SlogP: 0.9978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251387  Sterimol/B1: 1.969  Sterimol/B2: 3.51601  Sterimol/B3: 3.61729
  Sterimol/B4: 5.9711  Sterimol/L: 9.15225 
 
 Surface and Volume Properties
  Accessible surface: 324.866  Positive charged surface: 264.964  Negative charged surface: 59.9021  Volume: 146.125
  Hydrophobic surface: 261.156  Hydrophilic surface: 63.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.