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IBS-ZINC05454443

 MMsINC code: MMs01949674
Type: Neutral
Formula: C18H12BrN3OS
SMILES:   Brc1cc2[nH]c(SCC(=O)c3cc4c(cc3)cccc4)nc2nc1
InChI:   InChI=1/C18H12BrN3OS/c19-14-8-15-17(20-9-14)22-18(21-15)24-10-16(23)13-6-5-11-3-1-2-4-12(11)7-13/h1-9H,10H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=69.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.284 g/mol  logS: -8.47416  SlogP: 4.8486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00177878  Sterimol/B1: 2.37382  Sterimol/B2: 2.37629  Sterimol/B3: 3.31525
  Sterimol/B4: 5.63983  Sterimol/L: 20.5857 
 
 Surface and Volume Properties
  Accessible surface: 609.679  Positive charged surface: 275.977  Negative charged surface: 322.631  Volume: 322.875
  Hydrophobic surface: 465.192  Hydrophilic surface: 144.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.