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ASINEX-ZINC05060414

 MMsINC code: MMs00440971
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NCc1cc2OCOc2cc1)c1ccc(OC(C(=O)NC(C)C)C)cc1
InChI:   InChI=1/C20H24N2O6S/c1-13(2)22-20(23)14(3)28-16-5-7-17(8-6-16)29(24,25)21-11-15-4-9-18-19(10-15)27-12-26-18/h4-10,13-14,21H,11-12H2,1-3H3,(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -4.15044  SlogP: 2.4521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367347  Sterimol/B1: 2.14731  Sterimol/B2: 3.18925  Sterimol/B3: 4.74594
  Sterimol/B4: 8.18379  Sterimol/L: 21.6936 
 
 Surface and Volume Properties
  Accessible surface: 711.078  Positive charged surface: 435.114  Negative charged surface: 275.964  Volume: 380.125
  Hydrophobic surface: 465.758  Hydrophilic surface: 245.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.