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ASINEX-ZINC00898290

 MMsINC code: MMs00211844
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2cc(OCC)c(OCC)cc2)cc1
InChI:   InChI=1/C22H24N4O5S/c1-4-30-19-11-6-16(14-20(19)31-5-2)21(27)25-17-7-9-18(10-8-17)32(28,29)26-22-23-13-12-15(3)24-22/h6-14H,4-5H2,1-3H3,(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)=60.4763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -5.58988  SlogP: 3.63552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378407  Sterimol/B1: 2.56537  Sterimol/B2: 4.04361  Sterimol/B3: 4.64944
  Sterimol/B4: 9.25117  Sterimol/L: 20.467 
 
 Surface and Volume Properties
  Accessible surface: 769.583  Positive charged surface: 487.981  Negative charged surface: 281.602  Volume: 412.375
  Hydrophobic surface: 567.207  Hydrophilic surface: 202.376
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.