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NCID-ZINC05395981

 MMsINC code: MMs02459342
Type: Neutral
Formula: C25H28O8S2
SMILES:   S1CCCSC1(C1COC(=O)C1C(O)c1cc(OC)c(OC)c(OC)c1)c1cc2OCOc2cc1
InChI:   InChI=1/C25H28O8S2/c1-28-19-9-14(10-20(29-2)23(19)30-3)22(26)21-16(12-31-24(21)27)25(34-7-4-8-35-25)15-5-6-17-18(11-15)33-13-32-17/h5-6,9-11,16,21-22,26H,4,7-8,12-13H2,1-3H3/t16-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=719.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 520.623 g/mol  logS: -5.81019  SlogP: 4.3938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292928  Sterimol/B1: 2.35533  Sterimol/B2: 4.62737  Sterimol/B3: 6.46037
  Sterimol/B4: 9.15242  Sterimol/L: 16.6284 
 
 Surface and Volume Properties
  Accessible surface: 687.495  Positive charged surface: 528.18  Negative charged surface: 159.314  Volume: 441.625
  Hydrophobic surface: 526.304  Hydrophilic surface: 161.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.