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SPECS-ZINC02690441

 MMsINC code: MMs03936268
Type: Neutral
Formula: C23H20N4O2S
SMILES:   S\1NC(=O)N(/C/1=N/C(=N/c1ccc(cc1)C)/c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C23H20N4O2S/c1-16-8-10-18(11-9-16)24-21(17-6-4-3-5-7-17)25-23-27(22(28)26-30-23)19-12-14-20(29-2)15-13-19/h3-15H,1-2H3,(H,26,28)/b24-21+,25-23-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -7.71102  SlogP: 5.31592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061301  Sterimol/B1: 3.58209  Sterimol/B2: 3.73938  Sterimol/B3: 6.3163
  Sterimol/B4: 6.49155  Sterimol/L: 18.3 
 
 Surface and Volume Properties
  Accessible surface: 687.022  Positive charged surface: 422.504  Negative charged surface: 264.518  Volume: 387.25
  Hydrophobic surface: 586.898  Hydrophilic surface: 100.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.