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ASINEX-ZINC00850068

 MMsINC code: MMs00191987
Type: Neutral
Formula: C22H22N4O5S
SMILES:   S(CC(=O)C)c1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H22N4O5S/c1-13(27)12-32-22-23-19-18(20(29)24-21(30)25(19)2)26(22)10-15(28)11-31-17-9-5-7-14-6-3-4-8-16(14)17/h3-9,15,28H,10-12H2,1-2H3,(H,24,29,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.507 g/mol  logS: -6.27623  SlogP: 2.7233  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0965939  Sterimol/B1: 2.52137  Sterimol/B2: 4.92667  Sterimol/B3: 5.13535
  Sterimol/B4: 11.605  Sterimol/L: 18.2654 
 
 Surface and Volume Properties
  Accessible surface: 726.913  Positive charged surface: 449.55  Negative charged surface: 265.855  Volume: 406.5
  Hydrophobic surface: 509.866  Hydrophilic surface: 217.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.