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PUBCHEM-ZINC00656518

 MMsINC code: MMs02721660
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1ccc(NC(=O)\C=C\c2cn(nc2)C)cc1
InChI:   InChI=1/C20H20N4O4S/c1-24-14-15(13-21-24)7-12-20(25)22-16-8-10-17(11-9-16)29(26,27)23-18-5-3-4-6-19(18)28-2/h3-14,23H,1-2H3,(H,22,25)/b12-7+

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Potential Energy
Epot(MMFF94)=92.2855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -3.90296  SlogP: 3.2406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702794  Sterimol/B1: 3.97648  Sterimol/B2: 4.60242  Sterimol/B3: 5.05182
  Sterimol/B4: 5.90104  Sterimol/L: 19.8151 
 
 Surface and Volume Properties
  Accessible surface: 683.617  Positive charged surface: 428.894  Negative charged surface: 254.723  Volume: 372.625
  Hydrophobic surface: 516.598  Hydrophilic surface: 167.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.