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CHEMBRIDGE-ZINC04991056

 MMsINC code: MMs00823124
Type: Neutral
Formula: C20H15BrN2OS
SMILES:   Brc1ccc(cc1)\C=C(/C#N)\c1scc(n1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H15BrN2OS/c1-2-24-18-9-5-15(6-10-18)19-13-25-20(23-19)16(12-22)11-14-3-7-17(21)8-4-14/h3-11,13H,2H2,1H3/b16-11-

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Potential Energy
Epot(MMFF94)=104.239 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: 0.0449011  Sterimol/B1: 2.71011  Sterimol/B2: 4.75625  Sterimol/B3: 6.13437
  Sterimol/B4: 7.23248  Sterimol/L: 17.8871 
 
 Surface and Volume Properties
  Accessible surface: 640.824  Positive charged surface: 295.58  Negative charged surface: 345.244  Volume: 351.125
  Hydrophobic surface: 529.37  Hydrophilic surface: 111.454
 
 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.