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ENAMINE-ZINC03300562

 MMsINC code: MMs01358315
Type: Neutral
Formula: C27H24N4O5S
SMILES:   S(=O)(=O)(Nc1nc(nc(c1)C)C)c1ccc(NC(=O)COc2ccc(cc2)C(=O)c2ccc
cc2)cc1
InChI:   InChI=1/C27H24N4O5S/c1-18-16-25(29-19(2)28-18)31-37(34,35)24-14-10-22(11-15-24)30-26(32)17-36-23-12-8-21(9-13-23)27(33)20-6-4-3-5-7-20/h3-16H,17H2,1-2H3,(H,30,32)(H,28,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.578 g/mol  logS: -6.68614  SlogP: 4.14274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351269  Sterimol/B1: 2.29814  Sterimol/B2: 3.78045  Sterimol/B3: 6.77742
  Sterimol/B4: 7.07399  Sterimol/L: 25.2361 
 
 Surface and Volume Properties
  Accessible surface: 819.323  Positive charged surface: 447.55  Negative charged surface: 371.773  Volume: 467.375
  Hydrophobic surface: 621.082  Hydrophilic surface: 198.241
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.