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ENAMINE-ZINC03277441

 MMsINC code: MMs01345968
Type: Neutral
Formula: C19H21N3O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C19H21N3O5S/c1-3-22(4-2)28(26,27)17-7-5-6-16(12-17)18(23)21-20-13-14-8-10-15(11-9-14)19(24)25/h5-13H,3-4H2,1-2H3,(H,21,23)(H,24,25)/b20-13+

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Potential Energy
Epot(MMFF94)=80.6716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.459 g/mol  logS: -4.07553  SlogP: 2.1792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243536  Sterimol/B1: 2.39896  Sterimol/B2: 2.49231  Sterimol/B3: 5.34811
  Sterimol/B4: 7.48867  Sterimol/L: 21.6459 
 
 Surface and Volume Properties
  Accessible surface: 672.149  Positive charged surface: 379.971  Negative charged surface: 292.177  Volume: 364.875
  Hydrophobic surface: 406.984  Hydrophilic surface: 265.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01345969
ENAMINE-ZINC03277441