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NCID-ZINC04916088

 MMsINC code: MMs02415798
Type: Neutral
Formula: C21H26O9S
SMILES:   S(Cc1ccccc1)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C21H26O9S/c1-12(22)26-10-17-18(27-13(2)23)19(28-14(3)24)20(29-15(4)25)21(30-17)31-11-16-8-6-5-7-9-16/h5-9,17-21H,10-11H2,1-4H3/t17-,18+,19-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.496 g/mol  logS: -4.18465  SlogP: 2.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157507  Sterimol/B1: 2.29199  Sterimol/B2: 3.88369  Sterimol/B3: 5.38728
  Sterimol/B4: 12.1203  Sterimol/L: 17.4758 
 
 Surface and Volume Properties
  Accessible surface: 759.116  Positive charged surface: 443.351  Negative charged surface: 315.765  Volume: 407
  Hydrophobic surface: 600.413  Hydrophilic surface: 158.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.