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PUBCHEM-ZINC03709378

 MMsINC code: MMs03053241
Type: Neutral
Formula: C19H19BrN2OS
SMILES:   Brc1cc(ccc1OCc1ccccc1)-c1nc(sc1)C(NC)C
InChI:   InChI=1/C19H19BrN2OS/c1-13(21-2)19-22-17(12-24-19)15-8-9-18(16(20)10-15)23-11-14-6-4-3-5-7-14/h3-10,12-13,21H,11H2,1-2H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=82.6387 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: 0.0405885  Sterimol/B1: 2.25925  Sterimol/B2: 4.66476  Sterimol/B3: 4.82587
  Sterimol/B4: 5.25598  Sterimol/L: 20.3384 
 
 Surface and Volume Properties
  Accessible surface: 658.579  Positive charged surface: 352.245  Negative charged surface: 306.334  Volume: 351.75
  Hydrophobic surface: 608.605  Hydrophilic surface: 49.974
 
 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


MMs03053242
PUBCHEM-ZINC03709378