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PUBCHEM-ZINC05029832

 MMsINC code: MMs03190709
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S1\C(=C\N(C)C)\C(=O)C(C(OCC)=O)=C1Nc1ccccc1
InChI:   InChI=1/C16H18N2O3S/c1-4-21-16(20)13-14(19)12(10-18(2)3)22-15(13)17-11-8-6-5-7-9-11/h5-10,17H,4H2,1-3H3/b12-10-

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Potential Energy
Epot(MMFF94)=109.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.66601  SlogP: 2.5921  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0367869  Sterimol/B1: 2.86998  Sterimol/B2: 2.90301  Sterimol/B3: 6.46385
  Sterimol/B4: 7.13984  Sterimol/L: 15.0319 
 
 Surface and Volume Properties
  Accessible surface: 565.918  Positive charged surface: 399.416  Negative charged surface: 166.502  Volume: 296.75
  Hydrophobic surface: 455.136  Hydrophilic surface: 110.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.