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PUBCHEM-ZINC00236641

 MMsINC code: MMs02643338
Type: Neutral
Formula: C13H22N2S
SMILES:   s1ccc(C)c1CN(C)C1CCN(CC1)C
InChI:   InChI=1/C13H22N2S/c1-11-6-9-16-13(11)10-15(3)12-4-7-14(2)8-5-12/h6,9,12H,4-5,7-8,10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.399 g/mol  logS: -1.67374  SlogP: 2.84892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886813  Sterimol/B1: 2.15202  Sterimol/B2: 3.22104  Sterimol/B3: 3.7734
  Sterimol/B4: 5.90817  Sterimol/L: 14.6116 
 
 Surface and Volume Properties
  Accessible surface: 465.843  Positive charged surface: 340.121  Negative charged surface: 125.722  Volume: 250.625
  Hydrophobic surface: 457.59  Hydrophilic surface: 8.253
 
 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


MMs02643339
PUBCHEM-ZINC00236641