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IFLAB-ZINC05154846

 MMsINC code: MMs02076600
Type: Neutral
Formula: C15H16N2O3S
SMILES:   S(C(C(OCC)=O)C)C=1NC(=O)C=C(N=1)c1ccccc1
InChI:   InChI=1/C15H16N2O3S/c1-3-20-14(19)10(2)21-15-16-12(9-13(18)17-15)11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,16,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=30.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.37 g/mol  logS: -4.84373  SlogP: 2.1981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358287  Sterimol/B1: 2.47792  Sterimol/B2: 4.14065  Sterimol/B3: 4.34268
  Sterimol/B4: 7.42865  Sterimol/L: 15.6875 
 
 Surface and Volume Properties
  Accessible surface: 541.071  Positive charged surface: 308.4  Negative charged surface: 232.672  Volume: 280.125
  Hydrophobic surface: 351.153  Hydrophilic surface: 189.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.