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CHEMDIV-ZINC00224056

 MMsINC code: MMs00844209
Type: Neutral
Formula: C14H12BrN3S
SMILES:   Brc1cc(ccc1Nc1ncnc2sc(cc12)C)C
InChI:   InChI=1/C14H12BrN3S/c1-8-3-4-12(11(15)5-8)18-13-10-6-9(2)19-14(10)17-7-16-13/h3-7H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=66.2225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.241 g/mol  logS: -6.36195  SlogP: 4.81424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187487  Sterimol/B1: 2.6769  Sterimol/B2: 3.30768  Sterimol/B3: 5.0949
  Sterimol/B4: 5.52371  Sterimol/L: 15.4569 
 
 Surface and Volume Properties
  Accessible surface: 513.9  Positive charged surface: 245.711  Negative charged surface: 262.788  Volume: 271.5
  Hydrophobic surface: 444.84  Hydrophilic surface: 69.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.