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PUBCHEM-ZINC03709389

 MMsINC code: MMs03053259
Type: Neutral
Formula: C19H19BrN2OS
SMILES:   Brc1cc(-c2nc(sc2)C(NC)C)c(OCc2ccccc2)cc1
InChI:   InChI=1/C19H19BrN2OS/c1-13(21-2)19-22-17(12-24-19)16-10-15(20)8-9-18(16)23-11-14-6-4-3-5-7-14/h3-10,12-13,21H,11H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=85.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.344 g/mol  logS: -5.45789  SlogP: 5.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119722  Sterimol/B1: 2.20568  Sterimol/B2: 4.1848  Sterimol/B3: 5.13369
  Sterimol/B4: 7.69257  Sterimol/L: 15.2262 
 
 Surface and Volume Properties
  Accessible surface: 616.299  Positive charged surface: 332.376  Negative charged surface: 283.923  Volume: 352.875
  Hydrophobic surface: 572.993  Hydrophilic surface: 43.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03053260
PUBCHEM-ZINC03709389