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PUBCHEM-ZINC03724160

 MMsINC code: MMs03057380
Type: Neutral
Formula: C19H20BrN3OS
SMILES:   Brc1cc(C(N2CCNCC2)c2sc3c(n2)cccc3)c(OC)cc1
InChI:   InChI=1/C19H20BrN3OS/c1-24-16-7-6-13(20)12-14(16)18(23-10-8-21-9-11-23)19-22-15-4-2-3-5-17(15)25-19/h2-7,12,18,21H,8-11H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.359 g/mol  logS: -4.59771  SlogP: 4.1575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203859  Sterimol/B1: 2.19208  Sterimol/B2: 2.36092  Sterimol/B3: 7.36338
  Sterimol/B4: 9.77147  Sterimol/L: 14.2175 
 
 Surface and Volume Properties
  Accessible surface: 609.957  Positive charged surface: 376.498  Negative charged surface: 233.459  Volume: 356.25
  Hydrophobic surface: 563.869  Hydrophilic surface: 46.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03057381
PUBCHEM-ZINC03724160