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CHEMDIV-ZINC06857769

 MMsINC code: MMs01047450
Type: Tautomer
Formula: C15H25NS
SMILES:   s1cc(c2CCCCc12)CN(CCC)CCC
InChI:   InChI=1/C15H25NS/c1-3-9-16(10-4-2)11-13-12-17-15-8-6-5-7-14(13)15/h12H,3-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.438 g/mol  logS: -3.05685  SlogP: 4.51524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192685  Sterimol/B1: 2.28143  Sterimol/B2: 2.46849  Sterimol/B3: 5.29936
  Sterimol/B4: 8.73366  Sterimol/L: 11.9967 
 
 Surface and Volume Properties
  Accessible surface: 504.243  Positive charged surface: 363.367  Negative charged surface: 140.877  Volume: 276
  Hydrophobic surface: 450.745  Hydrophilic surface: 53.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01047449
CHEMDIV-ZINC06857769