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ASINEX-ZINC00669805

 MMsINC code: MMs00147295
Type: Neutral
Formula: C21H22N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H22N4O4S/c1-14-12-15(2)23-21(22-14)25-30(27,28)19-10-6-17(7-11-19)24-20(26)13-16-4-8-18(29-3)9-5-16/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.497 g/mol  logS: -5.25994  SlogP: 3.08401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540302  Sterimol/B1: 2.14465  Sterimol/B2: 4.48908  Sterimol/B3: 4.50412
  Sterimol/B4: 7.5309  Sterimol/L: 21.6579 
 
 Surface and Volume Properties
  Accessible surface: 696.675  Positive charged surface: 436.653  Negative charged surface: 260.022  Volume: 386.75
  Hydrophobic surface: 539.35  Hydrophilic surface: 157.325
 
 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.