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PUBCHEM-ZINC02571205

 MMsINC code: MMs02902810
Type: Neutral
Formula: C22H18N4O4S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC=C2C(=O)c3c(cccc3)C2=O)cc1
InChI:   InChI=1/C22H18N4O4S/c1-13-11-20(25-14(2)24-13)26-31(29,30)16-9-7-15(8-10-16)23-12-19-21(27)17-5-3-4-6-18(17)22(19)28/h3-12,23H,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=66.1544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.476 g/mol  logS: -5.19814  SlogP: 3.26924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0673485  Sterimol/B1: 2.37346  Sterimol/B2: 2.45196  Sterimol/B3: 6.31389
  Sterimol/B4: 8.14955  Sterimol/L: 19.3656 
 
 Surface and Volume Properties
  Accessible surface: 687.151  Positive charged surface: 353.429  Negative charged surface: 333.721  Volume: 384.375
  Hydrophobic surface: 489.477  Hydrophilic surface: 197.674
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.