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CHEMBLOCK-ZINC00679518

 MMsINC code: MMs00506149
Type: Neutral
Formula: C14H11BrN4OS
SMILES:   Brc1ccccc1CSc1nnnn1-c1ccc(O)cc1
InChI:   InChI=1/C14H11BrN4OS/c15-13-4-2-1-3-10(13)9-21-14-16-17-18-19(14)11-5-7-12(20)8-6-11/h1-8,20H,9H2

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Potential Energy
Epot(MMFF94)=79.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.239 g/mol  logS: -5.17281  SlogP: 3.6891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808601  Sterimol/B1: 2.46505  Sterimol/B2: 3.76257  Sterimol/B3: 6.38779
  Sterimol/B4: 6.41943  Sterimol/L: 14.7936 
 
 Surface and Volume Properties
  Accessible surface: 539.783  Positive charged surface: 217.613  Negative charged surface: 288.665  Volume: 285.875
  Hydrophobic surface: 420.611  Hydrophilic surface: 119.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.