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CHEMBRIDGE-ZINC05005663

 MMsINC code: MMs00825115
Type: Neutral
Formula: C16H27NOS
SMILES:   S(=O)(NC1CCCCC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H27NOS/c18-19(17-15-4-2-1-3-5-15)16-9-12-6-13(10-16)8-14(7-12)11-16/h12-15,17H,1-11H2/t12-,13+,14-,16-,19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.464 g/mol  logS: -3.8461  SlogP: 3.5412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110527  Sterimol/B1: 3.33622  Sterimol/B2: 3.75478  Sterimol/B3: 4.08076
  Sterimol/B4: 4.68081  Sterimol/L: 14.5504 
 
 Surface and Volume Properties
  Accessible surface: 496.398  Positive charged surface: 396.26  Negative charged surface: 100.138  Volume: 284
  Hydrophobic surface: 457.857  Hydrophilic surface: 38.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.