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SIAL-ZINC00642131

 MMsINC code: MMs03913638
Type: Neutral
Formula: C25H26O6S
SMILES:   S(=O)(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OC(CC)C(OCC)=O)cc1
InChI:   InChI=1/C25H26O6S/c1-3-24(25(26)29-4-2)31-21-12-16-23(17-13-21)32(27,28)22-14-10-20(11-15-22)30-18-19-8-6-5-7-9-19/h5-17,24H,3-4,18H2,1-2H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=123.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.543 g/mol  logS: -6.48245  SlogP: 5.0853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443312  Sterimol/B1: 3.35553  Sterimol/B2: 4.39569  Sterimol/B3: 5.16031
  Sterimol/B4: 8.95177  Sterimol/L: 21.0024 
 
 Surface and Volume Properties
  Accessible surface: 778.073  Positive charged surface: 444.884  Negative charged surface: 333.189  Volume: 426.75
  Hydrophobic surface: 630.174  Hydrophilic surface: 147.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.