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ASINEX-ZINC00811289

 MMsINC code: MMs00175480
Type: Neutral
Formula: C18H15BrN2OS
SMILES:   Brc1cc(ccc1)C(=O)Nc1sc(cn1)-c1ccc(cc1C)C
InChI:   InChI=1/C18H15BrN2OS/c1-11-6-7-15(12(2)8-11)16-10-20-18(23-16)21-17(22)13-4-3-5-14(19)9-13/h3-10H,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=73.6543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.301 g/mol  logS: -7.25965  SlogP: 5.44174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210175  Sterimol/B1: 3.28738  Sterimol/B2: 3.4906  Sterimol/B3: 3.74779
  Sterimol/B4: 5.09386  Sterimol/L: 19.0788 
 
 Surface and Volume Properties
  Accessible surface: 598.846  Positive charged surface: 287.863  Negative charged surface: 310.983  Volume: 324
  Hydrophobic surface: 536.394  Hydrophilic surface: 62.452
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.