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ASINEX-ZINC00922210

 MMsINC code: MMs00221737
Type: Neutral
Formula: C22H26N4O5S2
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1oc(nn1)-c1ccc(S(=O)(=O)N(CC)CC)cc1
InChI:   InChI=1/C22H26N4O5S2/c1-4-26(5-2)33(28,29)19-13-7-16(8-14-19)21-24-25-22(31-21)32-15-20(27)23-17-9-11-18(12-10-17)30-6-3/h7-14H,4-6,15H2,1-3H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.605 g/mol  logS: -7.91705  SlogP: 3.8966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136267  Sterimol/B1: 2.56275  Sterimol/B2: 2.65774  Sterimol/B3: 5.08527
  Sterimol/B4: 6.31616  Sterimol/L: 27.6048 
 
 Surface and Volume Properties
  Accessible surface: 797.604  Positive charged surface: 466.754  Negative charged surface: 330.85  Volume: 438.25
  Hydrophobic surface: 524.485  Hydrophilic surface: 273.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.