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ASINEX-ZINC01238072

 MMsINC code: MMs00233806
Type: Neutral
Formula: C22H28N4O5S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1ccc(cc1)-c1nc(on1)C1CCN(CC1)C(=O)C1CC1
InChI:   InChI=1/C22H28N4O5S/c27-22(17-3-4-17)26-11-9-16(10-12-26)21-24-20(25-31-21)15-5-7-19(8-6-15)32(28,29)23-14-18-2-1-13-30-18/h5-8,16-18,23H,1-4,9-14H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.555 g/mol  logS: -4.55414  SlogP: 2.3099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340765  Sterimol/B1: 2.78794  Sterimol/B2: 2.99404  Sterimol/B3: 5.3986
  Sterimol/B4: 7.63729  Sterimol/L: 23.4739 
 
 Surface and Volume Properties
  Accessible surface: 755.905  Positive charged surface: 497.572  Negative charged surface: 258.333  Volume: 419.625
  Hydrophobic surface: 555.506  Hydrophilic surface: 200.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.