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ENAMINE-ZINC02658181

 MMsINC code: MMs01280442
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(ccc1)C(=O)NNC(=O)CCc1c2c([nH]c1)cccc
2
InChI:   InChI=1/C22H24N4O5S/c27-21(9-8-17-15-23-20-7-2-1-6-19(17)20)24-25-22(28)16-4-3-5-18(14-16)32(29,30)26-10-12-31-13-11-26/h1-7,14-15,23H,8-13H2,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -4.02173  SlogP: 1.58257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319362  Sterimol/B1: 2.1961  Sterimol/B2: 2.78732  Sterimol/B3: 5.6028
  Sterimol/B4: 7.46965  Sterimol/L: 22.3003 
 
 Surface and Volume Properties
  Accessible surface: 742.537  Positive charged surface: 453.279  Negative charged surface: 284.538  Volume: 409.125
  Hydrophobic surface: 525.178  Hydrophilic surface: 217.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.