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ASINEX-ZINC04696898

 MMsINC code: MMs00360600
Type: Neutral
Formula: C14H19O2S+
SMILES:   [S+]1(CC2C(CCCC2)C1)c1cc(O)ccc1O
InChI:   InChI=1/C14H18O2S/c15-12-5-6-13(16)14(7-12)17-8-10-3-1-2-4-11(10)9-17/h5-7,10-11H,1-4,8-9H2,(H-,15,16)/p+1/t10-,11+,17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.37 g/mol  logS: -3.43632  SlogP: 2.895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219229  Sterimol/B1: 3.17934  Sterimol/B2: 3.79683  Sterimol/B3: 5.03424
  Sterimol/B4: 5.28412  Sterimol/L: 11.7223 
 
 Surface and Volume Properties
  Accessible surface: 446.344  Positive charged surface: 324.355  Negative charged surface: 121.989  Volume: 242.125
  Hydrophobic surface: 335.222  Hydrophilic surface: 111.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.