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ASINEX-ZINC04511914

 MMsINC code: MMs00346437
Type: Neutral
Formula: C16H13BrN4O2S
SMILES:   Brc1cc2OCOc2cc1CSc1nnc(n1C)-c1cccnc1
InChI:   InChI=1/C16H13BrN4O2S/c1-21-15(10-3-2-4-18-7-10)19-20-16(21)24-8-11-5-13-14(6-12(11)17)23-9-22-13/h2-7H,8-9H2,1H3

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Potential Energy
Epot(MMFF94)=77.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.276 g/mol  logS: -5.74144  SlogP: 4.2862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403202  Sterimol/B1: 2.28025  Sterimol/B2: 3.71581  Sterimol/B3: 4.19134
  Sterimol/B4: 5.75433  Sterimol/L: 19.3787 
 
 Surface and Volume Properties
  Accessible surface: 582.521  Positive charged surface: 346.934  Negative charged surface: 235.587  Volume: 317.75
  Hydrophobic surface: 445.389  Hydrophilic surface: 137.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.