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NCID-ZINC01646895

 MMsINC code: MMs02287532
Type: Neutral
Formula: C22H24N2O8S
SMILES:   S(OCC1c2c(N(C1)C(=O)c1[nH]c3c(cc(OC)c(OC)c3OC)c1)cc(O)cc2)(=
O)(=O)C
InChI:   InChI=1/C22H24N2O8S/c1-29-18-8-12-7-16(23-19(12)21(31-3)20(18)30-2)22(26)24-10-13(11-32-33(4,27)28)15-6-5-14(25)9-17(15)24/h5-9,13,23,25H,10-11H2,1-4H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.506 g/mol  logS: -3.90505  SlogP: 2.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385092  Sterimol/B1: 3.07935  Sterimol/B2: 4.55291  Sterimol/B3: 4.71788
  Sterimol/B4: 8.50522  Sterimol/L: 18.0244 
 
 Surface and Volume Properties
  Accessible surface: 739.683  Positive charged surface: 488.5  Negative charged surface: 245.898  Volume: 412.625
  Hydrophobic surface: 554.248  Hydrophilic surface: 185.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.