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IBS-ZINC02290292

 MMsINC code: MMs01824833
Type: Neutral
Formula: C23H26N6O4S
SMILES:   S(=O)(=O)(\N=C\1/NC=CC=C/1)c1cc(C=2NC(=O)c3n(nc(c3N=2)C(C)(C
)C)C)c(OCC)cc1
InChI:   InChI=1/C23H26N6O4S/c1-6-33-16-11-10-14(34(31,32)28-17-9-7-8-12-24-17)13-15(16)21-25-18-19(22(30)26-21)29(5)27-20(18)23(2,3)4/h7-13H,6H2,1-5H3,(H,24,28)(H,25,26,30)

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Potential Energy
Epot(MMFF94)=86.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.565 g/mol  logS: -5.18579  SlogP: 3.0575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475169  Sterimol/B1: 2.55349  Sterimol/B2: 3.69133  Sterimol/B3: 4.09126
  Sterimol/B4: 10.3809  Sterimol/L: 20.0695 
 
 Surface and Volume Properties
  Accessible surface: 721.245  Positive charged surface: 439.563  Negative charged surface: 281.682  Volume: 434.5
  Hydrophobic surface: 506.107  Hydrophilic surface: 215.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.