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PUBCHEM-ZINC06017601

 MMsINC code: MMs03493480
Type: Neutral
Formula: C19H20N4O5S
SMILES:   S(=O)(=O)(N\N=C\c1cn[nH]c1-c1cc(OC)c(OC)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N4O5S/c1-26-15-5-7-16(8-6-15)29(24,25)23-21-12-14-11-20-22-19(14)13-4-9-17(27-2)18(10-13)28-3/h4-12,23H,1-3H3,(H,20,22)/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.458 g/mol  logS: -4.495  SlogP: 2.4149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903721  Sterimol/B1: 2.38088  Sterimol/B2: 4.42297  Sterimol/B3: 6.38562
  Sterimol/B4: 7.5309  Sterimol/L: 18.3533 
 
 Surface and Volume Properties
  Accessible surface: 686.755  Positive charged surface: 473.098  Negative charged surface: 213.657  Volume: 368.75
  Hydrophobic surface: 493.658  Hydrophilic surface: 193.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.