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NCID-ZINC05760267

 MMsINC code: MMs02495948
Type: Neutral
Formula: C16H16N2O3S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(CCC1=O)C(OC)=O
InChI:   InChI=1/C16H16N2O3S/c1-21-16(20)13-7-8-14(19)18(13)9-12-10-22-15(17-12)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.9051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.381 g/mol  logS: -3.77393  SlogP: 2.7405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547983  Sterimol/B1: 2.78787  Sterimol/B2: 3.51708  Sterimol/B3: 3.57733
  Sterimol/B4: 7.04248  Sterimol/L: 16.6752 
 
 Surface and Volume Properties
  Accessible surface: 548.487  Positive charged surface: 335.418  Negative charged surface: 213.069  Volume: 291.75
  Hydrophobic surface: 472.66  Hydrophilic surface: 75.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.