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ASINEX-ZINC03683959

 MMsINC code: MMs00289960
Type: Neutral
Formula: C15H23NOS
SMILES:   S(CCCCN1CCCCC1)c1ccc(O)cc1
InChI:   InChI=1/C15H23NOS/c17-14-6-8-15(9-7-14)18-13-5-4-12-16-10-2-1-3-11-16/h6-9,17H,1-5,10-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.421 g/mol  logS: -3.09991  SlogP: 3.7504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253876  Sterimol/B1: 3.07421  Sterimol/B2: 3.37756  Sterimol/B3: 3.51005
  Sterimol/B4: 4.4673  Sterimol/L: 17.6157 
 
 Surface and Volume Properties
  Accessible surface: 540.984  Positive charged surface: 388.437  Negative charged surface: 152.547  Volume: 276.5
  Hydrophobic surface: 454.484  Hydrophilic surface: 86.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00289961
ASINEX-ZINC03683959