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PUBCHEM-ZINC00237929

 MMsINC code: MMs02643766
Type: Neutral
Formula: C12H20N2S
SMILES:   s1cc(cc1)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C12H20N2S/c1-13-6-3-12(4-7-13)14(2)9-11-5-8-15-10-11/h5,8,10,12H,3-4,6-7,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=37.0155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.372 g/mol  logS: -1.36035  SlogP: 2.5405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679802  Sterimol/B1: 3.29422  Sterimol/B2: 3.37046  Sterimol/B3: 3.4297
  Sterimol/B4: 4.21922  Sterimol/L: 14.4092 
 
 Surface and Volume Properties
  Accessible surface: 446.434  Positive charged surface: 329.581  Negative charged surface: 116.853  Volume: 233.625
  Hydrophobic surface: 438.476  Hydrophilic surface: 7.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs02643767
PUBCHEM-ZINC00237929