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PUBCHEM-ZINC03619877

 MMsINC code: MMs03023913
Type: Neutral
Formula: C15H24N2S
SMILES:   s1cc(cc1)C1(N2CCN(CC2)C)CCCCC1
InChI:   InChI=1/C15H24N2S/c1-16-8-10-17(11-9-16)15(6-3-2-4-7-15)14-5-12-18-13-14/h5,12-13H,2-4,6-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.437 g/mol  logS: -2.42795  SlogP: 3.4664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247048  Sterimol/B1: 3.65401  Sterimol/B2: 3.69  Sterimol/B3: 5.00939
  Sterimol/B4: 6.38068  Sterimol/L: 11.3738 
 
 Surface and Volume Properties
  Accessible surface: 468.912  Positive charged surface: 339.775  Negative charged surface: 129.137  Volume: 271.375
  Hydrophobic surface: 466.618  Hydrophilic surface: 2.294
 
 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


MMs03023914
PUBCHEM-ZINC03619877