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IBS-ZINC04863031

 MMsINC code: MMs01902615
Type: Neutral
Formula: C19H13BrN2OS
SMILES:   Brc1ccc(cc1)\C=C(\C#N)/c1scc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H13BrN2OS/c1-23-17-8-4-14(5-9-17)18-12-24-19(22-18)15(11-21)10-13-2-6-16(20)7-3-13/h2-10,12H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=98.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.296 g/mol  logS: -6.25652  SlogP: 5.64538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0078432  Sterimol/B1: 2.5323  Sterimol/B2: 2.69622  Sterimol/B3: 3.694
  Sterimol/B4: 5.27078  Sterimol/L: 21.0361 
 
 Surface and Volume Properties
  Accessible surface: 605.182  Positive charged surface: 277.629  Negative charged surface: 327.554  Volume: 334.75
  Hydrophobic surface: 529.313  Hydrophilic surface: 75.869
 
 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.