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CHEMDIV-ZINC00945091

 MMsINC code: MMs00859732
Type: Neutral
Formula: C24H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C24H22N4O4S/c1-16-13-17(2)26-24(25-16)28-33(30,31)22-11-8-20(9-12-22)27-23(29)15-32-21-10-7-18-5-3-4-6-19(18)14-21/h3-14H,15H2,1-2H3,(H,27,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.53 g/mol  logS: -7.10279  SlogP: 4.06494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302034  Sterimol/B1: 2.2443  Sterimol/B2: 2.35738  Sterimol/B3: 5.95923
  Sterimol/B4: 8.12727  Sterimol/L: 23.639 
 
 Surface and Volume Properties
  Accessible surface: 739.384  Positive charged surface: 411.249  Negative charged surface: 318.391  Volume: 417.25
  Hydrophobic surface: 576.237  Hydrophilic surface: 163.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.