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NCID-ZINC05734800

 MMsINC code: MMs02492689
Type: Neutral
Formula: C21H28O6S2
SMILES:   S(Cc1ccccc1)C(SCc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C21H28O6S2/c22-11-16(23)17(24)18(25)19(26)20(27)21(28-12-14-7-3-1-4-8-14)29-13-15-9-5-2-6-10-15/h1-10,16-27H,11-13H2/t16-,17-,18-,19+,20-/m1/s1

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Potential Energy
Epot(MMFF94)=147.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.581 g/mol  logS: -3.77559  SlogP: 1.5089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646399  Sterimol/B1: 2.86352  Sterimol/B2: 2.94177  Sterimol/B3: 3.98397
  Sterimol/B4: 12.7557  Sterimol/L: 18.2807 
 
 Surface and Volume Properties
  Accessible surface: 718.851  Positive charged surface: 431.127  Negative charged surface: 287.723  Volume: 410.625
  Hydrophobic surface: 478.249  Hydrophilic surface: 240.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.