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CHEMBRIDGE-ZINC01136054

 MMsINC code: MMs00668551
Type: Neutral
Formula: C17H13BrN4S
SMILES:   Brc1ccc(cc1)C1=Nn2c(SC1)nnc2-c1ccc(cc1)C
InChI:   InChI=1/C17H13BrN4S/c1-11-2-4-13(5-3-11)16-19-20-17-22(16)21-15(10-23-17)12-6-8-14(18)9-7-12/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=99.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.289 g/mol  logS: -8.20528  SlogP: 4.37412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191485  Sterimol/B1: 2.74551  Sterimol/B2: 2.88973  Sterimol/B3: 4.10342
  Sterimol/B4: 8.14674  Sterimol/L: 15.1102 
 
 Surface and Volume Properties
  Accessible surface: 571.169  Positive charged surface: 234.919  Negative charged surface: 336.25  Volume: 315.875
  Hydrophobic surface: 458.582  Hydrophilic surface: 112.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.