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CHEMDIV-ZINC00945117

 MMsINC code: MMs00859736
Type: Neutral
Formula: C22H18N4O5S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)C2=Cc3c(OC2=O)cccc3)cc
1
InChI:   InChI=1/C22H18N4O5S/c1-13-11-14(2)24-22(23-13)26-32(29,30)17-9-7-16(8-10-17)25-20(27)18-12-15-5-3-4-6-19(15)31-21(18)28/h3-12H,1-2H3,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=48.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.475 g/mol  logS: -6.57024  SlogP: 2.83534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391243  Sterimol/B1: 2.28497  Sterimol/B2: 3.05181  Sterimol/B3: 5.45132
  Sterimol/B4: 7.87862  Sterimol/L: 19.8958 
 
 Surface and Volume Properties
  Accessible surface: 679.662  Positive charged surface: 362.405  Negative charged surface: 317.257  Volume: 388.75
  Hydrophobic surface: 485.681  Hydrophilic surface: 193.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.