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IFLAB-ZINC04031699

 MMsINC code: MMs02007584
Type: Neutral
Formula: C20H19BrN2OS
SMILES:   Brc1ccc(\N=C/2\SC(C)=C(N\2CC=C)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H19BrN2OS/c1-4-13-23-19(15-5-11-18(24-3)12-6-15)14(2)25-20(23)22-17-9-7-16(21)8-10-17/h4-12H,1,13H2,2-3H3/b22-20-

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Potential Energy
Epot(MMFF94)=97.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.355 g/mol  logS: -6.2259  SlogP: 6.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069891  Sterimol/B1: 2.23285  Sterimol/B2: 3.67533  Sterimol/B3: 4.16017
  Sterimol/B4: 8.62305  Sterimol/L: 19.855 
 
 Surface and Volume Properties
  Accessible surface: 647.08  Positive charged surface: 348.925  Negative charged surface: 298.154  Volume: 363.5
  Hydrophobic surface: 549.449  Hydrophilic surface: 97.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.