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ASINEX-ZINC05027412

MMsINC code: MMs00438836

Type: Neutral
Formula: C14H9BrN2O2S
SMILES:   Brc1cc(ccc1)-c1oc(cc1)\C=C/1\SC(NC\1=O)=N
InChI:   InChI=1/C14H9BrN2O2S/c15-9-3-1-2-8(6-9)11-5-4-10(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.208 g/mol  logS: -6.52856  SlogP: 3.84777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00270786  Sterimol/B1: 2.35349  Sterimol/B2: 2.41142  Sterimol/B3: 2.54494
  Sterimol/B4: 7.64967  Sterimol/L: 16.6212 
 
 Surface and Volume Properties
  Accessible surface: 515.608  Positive charged surface: 219.372  Negative charged surface: 296.237  Volume: 268
  Hydrophobic surface: 347.141  Hydrophilic surface: 168.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.