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ENAMINE-ZINC05120649

 MMsINC code: MMs01589798
Type: Neutral
Formula: C13H8BrNO3S
SMILES:   Brc1cc(S(Oc2ccccc2C#N)(=O)=O)ccc1
InChI:   InChI=1/C13H8BrNO3S/c14-11-5-3-6-12(8-11)19(16,17)18-13-7-2-1-4-10(13)9-15/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.181 g/mol  logS: -4.92353  SlogP: 3.08848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13279  Sterimol/B1: 3.82298  Sterimol/B2: 3.82363  Sterimol/B3: 4.25804
  Sterimol/B4: 6.44858  Sterimol/L: 12.1017 
 
 Surface and Volume Properties
  Accessible surface: 451.766  Positive charged surface: 170.168  Negative charged surface: 281.598  Volume: 250.125
  Hydrophobic surface: 341.017  Hydrophilic surface: 110.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.