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PUBCHEM-ZINC03709378

 MMsINC code: MMs03053242
Type: Ionized
Formula: C19H20BrN2OS+
SMILES:   Brc1cc(ccc1OCc1ccccc1)-c1nc(sc1)C([NH2+]C)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/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=63.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.352 g/mol  logS: -5.4335  SlogP: 4.7677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363871  Sterimol/B1: 2.36453  Sterimol/B2: 4.67601  Sterimol/B3: 4.82012
  Sterimol/B4: 5.03543  Sterimol/L: 19.1484 
 
 Surface and Volume Properties
  Accessible surface: 662.094  Positive charged surface: 367.778  Negative charged surface: 294.316  Volume: 357.75
  Hydrophobic surface: 584.26  Hydrophilic surface: 77.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs03053241
PUBCHEM-ZINC03709378