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CHEMDIV-ZINC06806478

 MMsINC code: MMs01033814
Type: Neutral
Formula: C14H19NO2S
SMILES:   s1c(ccc1C(O)=O)CNCCC=1CCCCC=1
InChI:   InChI=1/C14H19NO2S/c16-14(17)13-7-6-12(18-13)10-15-9-8-11-4-2-1-3-5-11/h4,6-7,15H,1-3,5,8-10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.377 g/mol  logS: -3.02172  SlogP: 3.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371222  Sterimol/B1: 2.46789  Sterimol/B2: 2.84316  Sterimol/B3: 3.43253
  Sterimol/B4: 5.12732  Sterimol/L: 17.5987 
 
 Surface and Volume Properties
  Accessible surface: 529.53  Positive charged surface: 342.586  Negative charged surface: 186.944  Volume: 259
  Hydrophobic surface: 394.334  Hydrophilic surface: 135.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.