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CHEMBRIDGE-ZINC02083803

MMsINC code: MMs00701919

Type: Neutral
Formula: C18H21NOS
SMILES:   S(C(C(=O)NCCCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H21NOS/c1-2-3-14-19-18(20)17(15-10-6-4-7-11-15)21-16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3,(H,19,20)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -5.39095  SlogP: 4.5318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121942  Sterimol/B1: 3.5278  Sterimol/B2: 3.76068  Sterimol/B3: 5.18025
  Sterimol/B4: 9.01665  Sterimol/L: 14.5514 
 
 Surface and Volume Properties
  Accessible surface: 587.631  Positive charged surface: 352.862  Negative charged surface: 234.769  Volume: 308.625
  Hydrophobic surface: 512.87  Hydrophilic surface: 74.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.