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CHEMBRIDGE-ZINC02854946

 MMsINC code: MMs00727445
Type: Neutral
Formula: C16H18BrF3N4S
SMILES:   Brc1c(n(nc1C)CCCNC(=S)Nc1ccccc1C(F)(F)F)C
InChI:   InChI=1/C16H18BrF3N4S/c1-10-14(17)11(2)24(23-10)9-5-8-21-15(25)22-13-7-4-3-6-12(13)16(18,19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H2,21,22,25)

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Potential Energy
Epot(MMFF94)=81.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.312 g/mol  logS: -5.74471  SlogP: 5.23584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524877  Sterimol/B1: 2.21206  Sterimol/B2: 3.10663  Sterimol/B3: 5.5788
  Sterimol/B4: 5.62712  Sterimol/L: 18.9594 
 
 Surface and Volume Properties
  Accessible surface: 645.042  Positive charged surface: 299.716  Negative charged surface: 345.326  Volume: 342.75
  Hydrophobic surface: 452.224  Hydrophilic surface: 192.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.