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NIH-ZINC02938519

 MMsINC code: MMs02525002
Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(NC(CC(=O)NCc1occc1)c1occc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N2O6S/c1-25-14-6-8-16(9-7-14)28(23,24)21-17(18-5-3-11-27-18)12-19(22)20-13-15-4-2-10-26-15/h2-11,17,21H,12-13H2,1H3,(H,20,22)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -4.36667  SlogP: 2.9692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177871  Sterimol/B1: 2.25617  Sterimol/B2: 2.35622  Sterimol/B3: 6.65586
  Sterimol/B4: 11.9115  Sterimol/L: 15.24 
 
 Surface and Volume Properties
  Accessible surface: 657.818  Positive charged surface: 380.001  Negative charged surface: 277.817  Volume: 359.5
  Hydrophobic surface: 524.583  Hydrophilic surface: 133.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.