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COMGENEX-ZINC04780573

MMsINC code: MMs01159649

Type: Neutral
Formula: C15H22N2OS
SMILES:   S1CCN(C(=O)CCCCCC)C1c1cccnc1
InChI:   InChI=1/C15H22N2OS/c1-2-3-4-5-8-14(18)17-10-11-19-15(17)13-7-6-9-16-12-13/h6-7,9,12,15H,2-5,8,10-11H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.42 g/mol  logS: -3.45834  SlogP: 3.7215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583316  Sterimol/B1: 3.25723  Sterimol/B2: 3.60773  Sterimol/B3: 4.40725
  Sterimol/B4: 6.45521  Sterimol/L: 15.8824 
 
 Surface and Volume Properties
  Accessible surface: 544.684  Positive charged surface: 399.685  Negative charged surface: 145  Volume: 285.125
  Hydrophobic surface: 442.105  Hydrophilic surface: 102.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.