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ENAMINE-ZINC03458888

 MMsINC code: MMs01455835
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   S(=O)(=O)(Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccccc1C#N
InChI:   InChI=1/C17H19N3O4S2/c1-3-20(4-2)26(23,24)16-11-9-15(10-12-16)19-25(21,22)17-8-6-5-7-14(17)13-18/h5-12,19H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=29.7739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.96563  SlogP: 2.38958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131496  Sterimol/B1: 2.40635  Sterimol/B2: 4.56669  Sterimol/B3: 5.26789
  Sterimol/B4: 6.30057  Sterimol/L: 15.1209 
 
 Surface and Volume Properties
  Accessible surface: 590.167  Positive charged surface: 310.703  Negative charged surface: 279.463  Volume: 345.375
  Hydrophobic surface: 371.55  Hydrophilic surface: 218.617
 
 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.