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CHEMDIV-ZINC02939013

 MMsINC code: MMs00894359
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC(CC)C(=O)NCc1cc2OCOc2cc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H22N2O6S/c1-3-16(21-28(23,24)15-7-5-14(25-2)6-8-15)19(22)20-11-13-4-9-17-18(10-13)27-12-26-17/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.69779  SlogP: 2.0636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10869  Sterimol/B1: 2.40393  Sterimol/B2: 2.49301  Sterimol/B3: 5.48431
  Sterimol/B4: 11.649  Sterimol/L: 15.4641 
 
 Surface and Volume Properties
  Accessible surface: 658.379  Positive charged surface: 428.291  Negative charged surface: 230.088  Volume: 362
  Hydrophobic surface: 470.819  Hydrophilic surface: 187.56
 
 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.