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ASINEX-ZINC04501819

 MMsINC code: MMs00343899
Type: Neutral
Formula: C21H23NO6S
SMILES:   S1CC(NC(=O)c2ccccc2)C(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1
InChI:   InChI=1/C21H23NO6S/c1-25-16-9-14(10-17(26-2)19(16)27-3)21(24)28-18-12-29-11-15(18)22-20(23)13-7-5-4-6-8-13/h4-10,15,18H,11-12H2,1-3H3,(H,22,23)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.482 g/mol  logS: -4.99894  SlogP: 2.7832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205373  Sterimol/B1: 2.05387  Sterimol/B2: 4.39957  Sterimol/B3: 7.8927
  Sterimol/B4: 9.22254  Sterimol/L: 17.014 
 
 Surface and Volume Properties
  Accessible surface: 719.177  Positive charged surface: 497.16  Negative charged surface: 222.017  Volume: 385.25
  Hydrophobic surface: 588.654  Hydrophilic surface: 130.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.