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IFLAB-ZINC04356554

 MMsINC code: MMs02046487
Type: Neutral
Formula: C18H15BrN2OS
SMILES:   Brc1ccc(cc1)CSc1nnc(cc1)-c1cc(OC)ccc1
InChI:   InChI=1/C18H15BrN2OS/c1-22-16-4-2-3-14(11-16)17-9-10-18(21-20-17)23-12-13-5-7-15(19)8-6-13/h2-11H,12H2,1H3

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Potential Energy
Epot(MMFF94)=84.6304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.301 g/mol  logS: -6.75607  SlogP: 5.4734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270386  Sterimol/B1: 2.54223  Sterimol/B2: 3.60874  Sterimol/B3: 3.62661
  Sterimol/B4: 7.05334  Sterimol/L: 20.5416 
 
 Surface and Volume Properties
  Accessible surface: 613.975  Positive charged surface: 296.56  Negative charged surface: 311.733  Volume: 327.25
  Hydrophobic surface: 529.295  Hydrophilic surface: 84.68
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.