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CHEMBRIDGE-ZINC01201994

 MMsINC code: MMs00686895
Type: Neutral
Formula: C19H12BrN3O3S2
SMILES:   Brc1cc\2c(NC(=O)/C/2=C\2/SC(=S)N(NC(=O)c3ccc(cc3)C)C/2=O)cc1
InChI:   InChI=1/C19H12BrN3O3S2/c1-9-2-4-10(5-3-9)16(24)22-23-18(26)15(28-19(23)27)14-12-8-11(20)6-7-13(12)21-17(14)25/h2-8H,1H3,(H,21,25)(H,22,24)/b15-14-

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Potential Energy
Epot(MMFF94)=109.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.359 g/mol  logS: -8.21517  SlogP: 3.62602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356844  Sterimol/B1: 3.34371  Sterimol/B2: 4.09194  Sterimol/B3: 5.21164
  Sterimol/B4: 7.78647  Sterimol/L: 18.1341 
 
 Surface and Volume Properties
  Accessible surface: 660.2  Positive charged surface: 259.719  Negative charged surface: 400.481  Volume: 365.75
  Hydrophobic surface: 424.188  Hydrophilic surface: 236.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.