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CHEMBRIDGE-ZINC04020592

 MMsINC code: MMs00759693
Type: Neutral
Formula: C20H17BrN2OS
SMILES:   Brc1ccc(N2N=C(C(C2)c2ccccc2OC)c2sccc2)cc1
InChI:   InChI=1/C20H17BrN2OS/c1-24-18-6-3-2-5-16(18)17-13-23(15-10-8-14(21)9-11-15)22-20(17)19-7-4-12-25-19/h2-12,17H,13H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=96.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.339 g/mol  logS: -6.1815  SlogP: 5.5273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133148  Sterimol/B1: 2.53527  Sterimol/B2: 2.55827  Sterimol/B3: 6.82089
  Sterimol/B4: 8.77769  Sterimol/L: 16.5389 
 
 Surface and Volume Properties
  Accessible surface: 620.845  Positive charged surface: 316.966  Negative charged surface: 303.879  Volume: 353.125
  Hydrophobic surface: 604.254  Hydrophilic surface: 16.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.