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PUBCHEM-ZINC01284177

 MMsINC code: MMs02793587
Type: Neutral
Formula: C22H24N4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C22H24N4O3S/c1-14(2)17-5-7-18(8-6-17)21(27)25-19-9-11-20(12-10-19)30(28,29)26-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,27)(H,23,24,26)

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Potential Energy
Epot(MMFF94)=43.6512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -6.65245  SlogP: 4.26994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477039  Sterimol/B1: 2.2831  Sterimol/B2: 2.50247  Sterimol/B3: 5.94288
  Sterimol/B4: 8.03183  Sterimol/L: 20.5306 
 
 Surface and Volume Properties
  Accessible surface: 702.107  Positive charged surface: 409.037  Negative charged surface: 293.07  Volume: 398.125
  Hydrophobic surface: 513.371  Hydrophilic surface: 188.736
 
 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.