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OTAVA-ZINC05237150

 MMsINC code: MMs02590679
Type: Neutral
Formula: C14H12BrN3OS
SMILES:   Brc1cc(\C=N/N=C(/S)\Nc2ccccc2)c(O)cc1
InChI:   InChI=1/C14H12BrN3OS/c15-11-6-7-13(19)10(8-11)9-16-18-14(20)17-12-4-2-1-3-5-12/h1-9,19H,(H2,17,18,20)/b16-9-

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Potential Energy
Epot(MMFF94)=105.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.24 g/mol  logS: -5.46174  SlogP: 3.8865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257943  Sterimol/B1: 2.81248  Sterimol/B2: 3.45282  Sterimol/B3: 4.75221
  Sterimol/B4: 5.25192  Sterimol/L: 15.9519 
 
 Surface and Volume Properties
  Accessible surface: 532.795  Positive charged surface: 261.201  Negative charged surface: 271.595  Volume: 280.5
  Hydrophobic surface: 397.201  Hydrophilic surface: 135.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.