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PUBCHEM-ZINC06580887

 MMsINC code: MMs03807341
Type: Neutral
Formula: C21H26O4S
SMILES:   S1(=O)CC(Cc2ccccc2)(CO)C(O)C(C1)(Cc1ccccc1)CO
InChI:   InChI=1/C21H26O4S/c22-13-20(11-17-7-3-1-4-8-17)15-26(25)16-21(14-23,19(20)24)12-18-9-5-2-6-10-18/h1-10,19,22-24H,11-16H2/t19-,20-,21-,26-/m1/s1

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Potential Energy
Epot(MMFF94)=154.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.501 g/mol  logS: -2.95293  SlogP: 1.55234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183812  Sterimol/B1: 3.11947  Sterimol/B2: 4.02158  Sterimol/B3: 4.90104
  Sterimol/B4: 5.89326  Sterimol/L: 14.7299 
 
 Surface and Volume Properties
  Accessible surface: 554.918  Positive charged surface: 371.258  Negative charged surface: 183.66  Volume: 351.875
  Hydrophobic surface: 462.123  Hydrophilic surface: 92.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.