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ENAMINE-ZINC03363530

 MMsINC code: MMs01397294
Type: Neutral
Formula: C17H12BrF3N4O2S
SMILES:   Brc1ccc(Oc2ccc(cc2NC(=O)CSc2[nH]ncn2)C(F)(F)F)cc1
InChI:   InChI=1/C17H12BrF3N4O2S/c18-11-2-4-12(5-3-11)27-14-6-1-10(17(19,20)21)7-13(14)24-15(26)8-28-16-22-9-23-25-16/h1-7,9H,8H2,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=108.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.273 g/mol  logS: -7.5326  SlogP: 5.4206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414533  Sterimol/B1: 2.34617  Sterimol/B2: 4.29715  Sterimol/B3: 4.54386
  Sterimol/B4: 8.03555  Sterimol/L: 19.0514 
 
 Surface and Volume Properties
  Accessible surface: 673.655  Positive charged surface: 297.499  Negative charged surface: 376.156  Volume: 347.875
  Hydrophobic surface: 367.295  Hydrophilic surface: 306.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.