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IFLAB-ZINC05155007

 MMsINC code: MMs02076768
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(Cc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C15H16N2O3S/c1-3-12-8-13(18)17-15(16-12)21-9-10-4-6-11(7-5-10)14(19)20-2/h4-8H,3,9H2,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=18.1044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.372  SlogP: 2.7525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493077  Sterimol/B1: 2.44371  Sterimol/B2: 2.81556  Sterimol/B3: 4.15048
  Sterimol/B4: 7.14457  Sterimol/L: 17.3963 
 
 Surface and Volume Properties
  Accessible surface: 564.496  Positive charged surface: 355.722  Negative charged surface: 208.773  Volume: 282.75
  Hydrophobic surface: 371.839  Hydrophilic surface: 192.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.