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ENAMINE-ZINC03226292

 MMsINC code: MMs01316272
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N(CC)CC)ccc3)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-4-22(5-2)27(24,25)16-8-6-7-14(11-16)19(23)21-15-9-10-17-18(12-15)26-13(3)20-17/h6-12H,4-5H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=63.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.60025  SlogP: 3.88752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468745  Sterimol/B1: 2.23065  Sterimol/B2: 2.57967  Sterimol/B3: 5.5909
  Sterimol/B4: 7.27303  Sterimol/L: 20.4094 
 
 Surface and Volume Properties
  Accessible surface: 654.648  Positive charged surface: 362.158  Negative charged surface: 292.49  Volume: 360.875
  Hydrophobic surface: 501.678  Hydrophilic surface: 152.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.