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ASINEX-ZINC00726287

 MMsINC code: MMs00154151
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2cc(C)c(cc2)C(C)C)cc1
InChI:   InChI=1/C22H24N4O4S/c1-15(2)20-10-7-18(13-16(20)3)30-14-21(27)25-17-5-8-19(9-6-17)31(28,29)26-22-23-11-4-12-24-22/h4-13,15H,14H2,1-3H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -6.57641  SlogP: 3.72672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258003  Sterimol/B1: 3.03482  Sterimol/B2: 3.56353  Sterimol/B3: 3.75794
  Sterimol/B4: 7.39341  Sterimol/L: 21.7167 
 
 Surface and Volume Properties
  Accessible surface: 725.423  Positive charged surface: 453.194  Negative charged surface: 272.229  Volume: 401.75
  Hydrophobic surface: 517.029  Hydrophilic surface: 208.394
 
 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.