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NCID-ZINC06005428

 MMsINC code: MMs02515846
Type: Neutral
Formula: C19H26O4S
SMILES:   S(\C=C/C(OC1CC(C)C2(C(C1)C(O)c1occ(c1C2)C)C)=O)C
InChI:   InChI=1/C19H26O4S/c1-11-10-22-18-14(11)9-19(3)12(2)7-13(8-15(19)17(18)21)23-16(20)5-6-24-4/h5-6,10,12-13,15,17,21H,7-9H2,1-4H3/b6-5-/t12-,13+,15+,17+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.479 g/mol  logS: -4.86168  SlogP: 4.11389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12871  Sterimol/B1: 3.58203  Sterimol/B2: 4.01452  Sterimol/B3: 5.41239
  Sterimol/B4: 5.86309  Sterimol/L: 17.1121 
 
 Surface and Volume Properties
  Accessible surface: 594.252  Positive charged surface: 356.632  Negative charged surface: 237.62  Volume: 336.75
  Hydrophobic surface: 457.56  Hydrophilic surface: 136.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.