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PUBCHEM-ZINC00247062

 MMsINC code: MMs02645247
Type: Neutral
Formula: C10H18N2S
SMILES:   s1cc(cc1)CN(CCN(C)C)C
InChI:   InChI=1/C10H18N2S/c1-11(2)5-6-12(3)8-10-4-7-13-9-10/h4,7,9H,5-6,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.334 g/mol  logS: -0.80797  SlogP: 2.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968881  Sterimol/B1: 2.49582  Sterimol/B2: 2.52316  Sterimol/B3: 3.87811
  Sterimol/B4: 4.93326  Sterimol/L: 13.8485 
 
 Surface and Volume Properties
  Accessible surface: 429.661  Positive charged surface: 321.162  Negative charged surface: 108.499  Volume: 211.5
  Hydrophobic surface: 419.516  Hydrophilic surface: 10.145
 
 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


MMs02645248
PUBCHEM-ZINC00247062