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IFLAB-ZINC05239585

 MMsINC code: MMs02079942
Type: Neutral
Formula: C19H20ClN3OS2
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)CSc1ccccc1)CCN(C)C
InChI:   InChI=1/C19H20ClN3OS2/c1-22(2)10-11-23(18(24)13-25-15-6-4-3-5-7-15)19-21-16-9-8-14(20)12-17(16)26-19/h3-9,12H,10-11,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=87.5299 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: 0.030366  Sterimol/B1: 2.30477  Sterimol/B2: 2.43478  Sterimol/B3: 4.1031
  Sterimol/B4: 9.82139  Sterimol/L: 19.9155 
 
 Surface and Volume Properties
  Accessible surface: 654.683  Positive charged surface: 362.956  Negative charged surface: 291.727  Volume: 369.875
  Hydrophobic surface: 570.179  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


MMs02079943
IFLAB-ZINC05239585