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CHEMDIV-ZINC01433755

 MMsINC code: MMs00865710
Type: Neutral
Formula: C19H18ClN3O4S2
SMILES:   Clc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C19H18ClN3O4S2/c20-16-5-4-12(29(25,26)23-6-8-27-9-7-23)10-14(16)18(24)22-19-15(11-21)13-2-1-3-17(13)28-19/h4-5,10H,1-3,6-9H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=117.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.955 g/mol  logS: -5.18373  SlogP: 3.03502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035291  Sterimol/B1: 3.46836  Sterimol/B2: 3.56836  Sterimol/B3: 3.99737
  Sterimol/B4: 8.03329  Sterimol/L: 18.3957 
 
 Surface and Volume Properties
  Accessible surface: 665.708  Positive charged surface: 398.894  Negative charged surface: 266.814  Volume: 374.25
  Hydrophobic surface: 509.949  Hydrophilic surface: 155.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.