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PUBCHEM-ZINC06101517

 MMsINC code: MMs03543517
Type: Neutral
Formula: C20H14BrN3O3S2
SMILES:   Brc1cc2c(cc1)c(\C=N\c1ccc(S(=O)(=O)Nc3sccn3)cc1)c(O)cc2
InChI:   InChI=1/C20H14BrN3O3S2/c21-14-2-7-17-13(11-14)1-8-19(25)18(17)12-23-15-3-5-16(6-4-15)29(26,27)24-20-22-9-10-28-20/h1-12,25H,(H,22,24)/b23-12+

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Potential Energy
Epot(MMFF94)=80.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.386 g/mol  logS: -7.04915  SlogP: 5.3158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955443  Sterimol/B1: 2.67381  Sterimol/B2: 3.71909  Sterimol/B3: 5.89939
  Sterimol/B4: 7.35702  Sterimol/L: 18.2482 
 
 Surface and Volume Properties
  Accessible surface: 672.868  Positive charged surface: 300.087  Negative charged surface: 360.242  Volume: 377.125
  Hydrophobic surface: 511.487  Hydrophilic surface: 161.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.