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ENAMINE-ZINC03419276

 MMsINC code: MMs01430907
Type: Ionized
Formula: C20H24BrN2OS+
SMILES:   Brc1cc(ccc1)C(=S)NCC([NH+]1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H23BrN2OS/c1-24-18-9-7-15(8-10-18)19(23-11-2-3-12-23)14-22-20(25)16-5-4-6-17(21)13-16/h4-10,13,19H,2-3,11-12,14H2,1H3,(H,22,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.395 g/mol  logS: -6.10052  SlogP: 3.2383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097232  Sterimol/B1: 2.97325  Sterimol/B2: 3.56997  Sterimol/B3: 5.05322
  Sterimol/B4: 7.55644  Sterimol/L: 18.477 
 
 Surface and Volume Properties
  Accessible surface: 655.433  Positive charged surface: 389.602  Negative charged surface: 265.831  Volume: 380.625
  Hydrophobic surface: 578.343  Hydrophilic surface: 77.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01430906
ENAMINE-ZINC03419276