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ASINEX-ZINC00672592

 MMsINC code: MMs00147715
Type: Neutral
Formula: C24H21BrN2O2S
SMILES:   Brc1sc(cc1)C1Nc2c(NC3=C1C(=O)CC(C3)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C24H21BrN2O2S/c1-29-16-8-6-14(7-9-16)15-12-19-23(20(28)13-15)24(21-10-11-22(25)30-21)27-18-5-3-2-4-17(18)26-19/h2-11,15,24,26-27H,12-13H2,1H3/t15-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=149.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.414 g/mol  logS: -6.68216  SlogP: 6.5942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120529  Sterimol/B1: 4.34512  Sterimol/B2: 5.13035  Sterimol/B3: 5.88331
  Sterimol/B4: 6.11734  Sterimol/L: 17.6214 
 
 Surface and Volume Properties
  Accessible surface: 685.698  Positive charged surface: 398.891  Negative charged surface: 286.806  Volume: 404.25
  Hydrophobic surface: 610.588  Hydrophilic surface: 75.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.