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SIAL-ZINC04556700

 MMsINC code: MMs03922740
Type: Neutral
Formula: C19H25NO11S
SMILES:   S=C=Nc1ccc(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1
InChI:   InChI=1/C19H25NO11S/c21-5-10-12(23)13(24)15(26)19(29-10)31-17-11(6-22)30-18(16(27)14(17)25)28-9-3-1-8(2-4-9)20-7-32/h1-4,10-19,21-27H,5-6H2/t10-,11-,12+,13+,14-,15+,16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=177.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.471 g/mol  logS: -1.68813  SlogP: -2.5762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116149  Sterimol/B1: 2.89996  Sterimol/B2: 4.57002  Sterimol/B3: 5.67759
  Sterimol/B4: 6.46728  Sterimol/L: 18.3555 
 
 Surface and Volume Properties
  Accessible surface: 701.109  Positive charged surface: 474.644  Negative charged surface: 226.465  Volume: 398.25
  Hydrophobic surface: 301.108  Hydrophilic surface: 400.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 13  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.