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PUBCHEM-ZINC06136229

 MMsINC code: MMs03556568
Type: Neutral
Formula: C22H24N4O4S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1cccnc1)NCCOC
InChI:   InChI=1/C22H24N4O4S/c1-28-6-5-24-22(31)26(13-15-3-2-4-23-12-15)14-17-9-16-10-19-20(30-8-7-29-19)11-18(16)25-21(17)27/h2-4,9-12H,5-8,13-14H2,1H3,(H,24,31)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.524 g/mol  logS: -4.15967  SlogP: 3.1625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698234  Sterimol/B1: 2.42932  Sterimol/B2: 2.47264  Sterimol/B3: 6.49659
  Sterimol/B4: 10.6151  Sterimol/L: 18.3115 
 
 Surface and Volume Properties
  Accessible surface: 696.686  Positive charged surface: 507.762  Negative charged surface: 183.752  Volume: 403.5
  Hydrophobic surface: 530.729  Hydrophilic surface: 165.957
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.