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ASINEX-ZINC00625312

 MMsINC code: MMs00142323
Type: Neutral
Formula: C17H12Br2N2OS
SMILES:   Brc1ccc(cc1)Cc1sc(nc1)NC(=O)c1ccc(Br)cc1
InChI:   InChI=1/C17H12Br2N2OS/c18-13-5-1-11(2-6-13)9-15-10-20-17(23-15)21-16(22)12-3-7-14(19)8-4-12/h1-8,10H,9H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=63.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.17 g/mol  logS: -6.96287  SlogP: 5.51117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644431  Sterimol/B1: 3.05348  Sterimol/B2: 3.57637  Sterimol/B3: 5.33005
  Sterimol/B4: 5.595  Sterimol/L: 19.5568 
 
 Surface and Volume Properties
  Accessible surface: 617.644  Positive charged surface: 244.297  Negative charged surface: 373.347  Volume: 334.625
  Hydrophobic surface: 555.964  Hydrophilic surface: 61.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.