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KEYORGANICS-ZINC02243940

 MMsINC code: MMs02109966
Type: Neutral
Formula: C17H14BrClN2S
SMILES:   Brc1ccc(Sc2n(nc(-c3ccccc3)c2CCl)C)cc1
InChI:   InChI=1/C17H14BrClN2S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.736 g/mol  logS: -7.09586  SlogP: 6.3652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101403  Sterimol/B1: 2.13886  Sterimol/B2: 3.45378  Sterimol/B3: 5.55287
  Sterimol/B4: 7.48354  Sterimol/L: 16.6009 
 
 Surface and Volume Properties
  Accessible surface: 574.46  Positive charged surface: 254.446  Negative charged surface: 320.015  Volume: 323.875
  Hydrophobic surface: 494.468  Hydrophilic surface: 79.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.