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ASINEX-ZINC00790685

 MMsINC code: MMs00164783
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccccc2CC)cc1
InChI:   InChI=1/C22H24N4O4S/c1-4-17-7-5-6-8-20(17)30-14-21(27)25-18-9-11-19(12-10-18)31(28,29)26-22-23-15(2)13-16(3)24-22/h5-13H,4,14H2,1-3H3,(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)=52.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -5.9006  SlogP: 3.47411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352172  Sterimol/B1: 3.13946  Sterimol/B2: 3.65507  Sterimol/B3: 5.01304
  Sterimol/B4: 7.43424  Sterimol/L: 21.1013 
 
 Surface and Volume Properties
  Accessible surface: 724.512  Positive charged surface: 432.252  Negative charged surface: 292.26  Volume: 407.375
  Hydrophobic surface: 546.926  Hydrophilic surface: 177.586
 
 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.