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MAYBRIDGE-ZINC01033573

 MMsINC code: MMs02150353
Type: Neutral
Formula: C23H27N5O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Nc2ccc(cc2)C(C)(C)C)cc
1
InChI:   InChI=1/C23H27N5O3S/c1-15-14-16(2)25-21(24-15)28-32(30,31)20-12-10-19(11-13-20)27-22(29)26-18-8-6-17(7-9-18)23(3,4)5/h6-14H,1-5H3,(H,24,25,28)(H2,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.567 g/mol  logS: -7.06485  SlogP: 4.83574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791549  Sterimol/B1: 2.2537  Sterimol/B2: 4.04299  Sterimol/B3: 6.1267
  Sterimol/B4: 8.06041  Sterimol/L: 20.0496 
 
 Surface and Volume Properties
  Accessible surface: 741.301  Positive charged surface: 448.15  Negative charged surface: 293.151  Volume: 424.625
  Hydrophobic surface: 519.958  Hydrophilic surface: 221.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.