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ASINEX-ZINC00872294

 MMsINC code: MMs00202348
Type: Neutral
Formula: C16H12BrN3OS
SMILES:   Brc1c2c(nccc2)c(NC(=O)CSc2ncccc2)cc1
InChI:   InChI=1/C16H12BrN3OS/c17-12-6-7-13(16-11(12)4-3-9-19-16)20-14(21)10-22-15-5-1-2-8-18-15/h1-9H,10H2,(H,20,21)

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Potential Energy
Epot(MMFF94)=86.9046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.262 g/mol  logS: -5.13476  SlogP: 4.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00896276  Sterimol/B1: 2.33061  Sterimol/B2: 2.91498  Sterimol/B3: 4.51399
  Sterimol/B4: 5.43693  Sterimol/L: 17.7237 
 
 Surface and Volume Properties
  Accessible surface: 574.216  Positive charged surface: 307.537  Negative charged surface: 260.714  Volume: 300.375
  Hydrophobic surface: 474.294  Hydrophilic surface: 99.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.