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OTAVA-ZINC05237191

 MMsINC code: MMs02590711
Type: Neutral
Formula: C16H16BrN3O2S
SMILES:   Brc1cc(cc(OC)c1OC)\C=N\N=C(/S)\Nc1ccccc1
InChI:   InChI=1/C16H16BrN3O2S/c1-21-14-9-11(8-13(17)15(14)22-2)10-18-20-16(23)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,23)/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.293 g/mol  logS: -5.92445  SlogP: 4.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216593  Sterimol/B1: 2.24922  Sterimol/B2: 2.3477  Sterimol/B3: 3.50912
  Sterimol/B4: 8.79967  Sterimol/L: 17.7366 
 
 Surface and Volume Properties
  Accessible surface: 616.146  Positive charged surface: 362.032  Negative charged surface: 254.115  Volume: 329
  Hydrophobic surface: 504.356  Hydrophilic surface: 111.79
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.