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CHEMBRIDGE-ZINC03997824

 MMsINC code: MMs00758210
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccc(cc1)-c1nc(sc1)/C(=C/c1ccc(OCC)cc1)/C#N
InChI:   InChI=1/C20H15BrN2OS/c1-2-24-18-9-3-14(4-10-18)11-16(12-22)20-23-19(13-25-20)15-5-7-17(21)8-6-15/h3-11,13H,2H2,1H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.323 g/mol  logS: -6.58373  SlogP: 6.03548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00811677  Sterimol/B1: 2.6829  Sterimol/B2: 2.91698  Sterimol/B3: 3.70712
  Sterimol/B4: 5.50267  Sterimol/L: 22.1218 
 
 Surface and Volume Properties
  Accessible surface: 642.093  Positive charged surface: 292.477  Negative charged surface: 349.617  Volume: 350.875
  Hydrophobic surface: 546.725  Hydrophilic surface: 95.368
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.