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CHEMDIV-ZINC06720835

 MMsINC code: MMs01000355
Type: Neutral
Formula: C21H18O4S
SMILES:   S(=O)(=O)(C1c2cc(OC)ccc2Oc2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C21H18O4S/c1-14-7-10-16(11-8-14)26(22,23)21-17-5-3-4-6-19(17)25-20-12-9-15(24-2)13-18(20)21/h3-13,21H,1-2H3/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.437 g/mol  logS: -6.13462  SlogP: 4.76812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486044  Sterimol/B1: 3.10071  Sterimol/B2: 3.23994  Sterimol/B3: 4.11285
  Sterimol/B4: 7.2693  Sterimol/L: 16.6089 
 
 Surface and Volume Properties
  Accessible surface: 573.341  Positive charged surface: 337.43  Negative charged surface: 235.91  Volume: 334.875
  Hydrophobic surface: 513.163  Hydrophilic surface: 60.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.