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ASINEX-ZINC04084785

 MMsINC code: MMs00302300
Type: Neutral
Formula: C17H27O2S+
SMILES:   [S+]1(CCC(CC1)CCCCCC)c1cc(O)ccc1O
InChI:   InChI=1/C17H26O2S/c1-2-3-4-5-6-14-9-11-20(12-10-14)17-13-15(18)7-8-16(17)19/h7-8,13-14H,2-6,9-12H2,1H3,(H-,18,19)/p+1/t14-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.467 g/mol  logS: -5.39747  SlogP: 4.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866298  Sterimol/B1: 3.68368  Sterimol/B2: 3.72212  Sterimol/B3: 4.27711
  Sterimol/B4: 6.73318  Sterimol/L: 15.3144 
 
 Surface and Volume Properties
  Accessible surface: 556.493  Positive charged surface: 412.785  Negative charged surface: 143.707  Volume: 306.375
  Hydrophobic surface: 427.055  Hydrophilic surface: 129.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.