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NIH-ZINC06577546

 MMsINC code: MMs02541856
Type: Neutral
Formula: C23H28N4O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(ccc1C)C)c1ccc(OC)cc1)c1c(n(nc1C)C)C
InChI:   InChI=1/C23H28N4O4S/c1-15-7-8-16(2)21(13-15)24-22(28)14-27(19-9-11-20(31-6)12-10-19)32(29,30)23-17(3)25-26(5)18(23)4/h7-13H,14H2,1-6H3,(H,24,28)

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Potential Energy
Epot(MMFF94)=148.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.567 g/mol  logS: -4.76033  SlogP: 3.85558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181343  Sterimol/B1: 2.06555  Sterimol/B2: 7.67428  Sterimol/B3: 7.70127
  Sterimol/B4: 8.22359  Sterimol/L: 16.0098 
 
 Surface and Volume Properties
  Accessible surface: 733.007  Positive charged surface: 486.393  Negative charged surface: 246.614  Volume: 425.25
  Hydrophobic surface: 641.176  Hydrophilic surface: 91.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.