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PUBCHEM-ZINC05274343

 MMsINC code: MMs03229397
Type: Neutral
Formula: C19H20N4O4S
SMILES:   S(=O)(=O)(n1nc(nc1-c1ccccc1O)\C=C\c1ccc(OC)cc1)N(C)C
InChI:   InChI=1/C19H20N4O4S/c1-22(2)28(25,26)23-19(16-6-4-5-7-17(16)24)20-18(21-23)13-10-14-8-11-15(27-3)12-9-14/h4-13,24H,1-3H3/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.459 g/mol  logS: -4.32654  SlogP: 2.4842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051183  Sterimol/B1: 2.13356  Sterimol/B2: 3.13422  Sterimol/B3: 4.6042
  Sterimol/B4: 8.81238  Sterimol/L: 18.6226 
 
 Surface and Volume Properties
  Accessible surface: 651.795  Positive charged surface: 417.871  Negative charged surface: 233.924  Volume: 362.5
  Hydrophobic surface: 530.145  Hydrophilic surface: 121.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.