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PUBCHEM-ZINC03724165

 MMsINC code: MMs03057382
Type: Neutral
Formula: C20H21BrN2OS
SMILES:   Brc1cc(C(N2CCNCC2)c2c3c(sc2)cccc3)c(OC)cc1
InChI:   InChI=1/C20H21BrN2OS/c1-24-18-7-6-14(21)12-16(18)20(23-10-8-22-9-11-23)17-13-25-19-5-3-2-4-15(17)19/h2-7,12-13,20,22H,8-11H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=113.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.371 g/mol  logS: -5.58121  SlogP: 4.7625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.391089  Sterimol/B1: 2.9004  Sterimol/B2: 6.08369  Sterimol/B3: 6.13667
  Sterimol/B4: 8.08514  Sterimol/L: 11.862 
 
 Surface and Volume Properties
  Accessible surface: 592.414  Positive charged surface: 358.748  Negative charged surface: 231.719  Volume: 361
  Hydrophobic surface: 559.213  Hydrophilic surface: 33.201
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03057383
PUBCHEM-ZINC03724165