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OTAVA-ZINC01772158

 MMsINC code: MMs02561722
Type: Neutral
Formula: C22H24N4O5S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2ccc(OCCCC)cc2)cc1
InChI:   InChI=1/C22H24N4O5S/c1-3-4-13-31-18-9-5-16(6-10-18)22(27)25-17-7-11-19(12-8-17)32(28,29)26-20-14-21(30-2)24-15-23-20/h5-12,14-15H,3-4,13H2,1-2H3,(H,25,27)(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.523 g/mol  logS: -5.68705  SlogP: 3.7172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226601  Sterimol/B1: 3.26488  Sterimol/B2: 3.76108  Sterimol/B3: 4.24901
  Sterimol/B4: 7.81454  Sterimol/L: 22.1322 
 
 Surface and Volume Properties
  Accessible surface: 766.935  Positive charged surface: 496.441  Negative charged surface: 270.493  Volume: 409.875
  Hydrophobic surface: 556.306  Hydrophilic surface: 210.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.