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ASINEX-ZINC05060477

 MMsINC code: MMs00440992
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC(C(=O)NCc1cc2OCOc2cc1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C19H22N2O6S/c1-3-25-15-5-7-16(8-6-15)28(23,24)21-13(2)19(22)20-11-14-4-9-17-18(10-14)27-12-26-17/h4-10,13,21H,3,11-12H2,1-2H3,(H,20,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.82323  SlogP: 2.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726538  Sterimol/B1: 2.22051  Sterimol/B2: 3.68571  Sterimol/B3: 3.7301
  Sterimol/B4: 10.465  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 685.982  Positive charged surface: 421.852  Negative charged surface: 264.13  Volume: 362.375
  Hydrophobic surface: 464.073  Hydrophilic surface: 221.909
 
 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.