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IFLAB-ZINC05239535

 MMsINC code: MMs02079884
Type: Neutral
Formula: C19H20ClN3OS2
SMILES:   Clc1ccc(SCC(=O)N(CCN(C)C)c2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C19H20ClN3OS2/c1-22(2)11-12-23(19-21-16-5-3-4-6-17(16)26-19)18(24)13-25-15-9-7-14(20)8-10-15/h3-10H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=89.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.974 g/mol  logS: -6.21575  SlogP: 4.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304393  Sterimol/B1: 2.30548  Sterimol/B2: 2.43441  Sterimol/B3: 4.10454
  Sterimol/B4: 9.82513  Sterimol/L: 19.9001 
 
 Surface and Volume Properties
  Accessible surface: 655.043  Positive charged surface: 363.518  Negative charged surface: 291.525  Volume: 369.625
  Hydrophobic surface: 570.539  Hydrophilic surface: 84.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02079885
IFLAB-ZINC05239535