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AURORAFEINCHEMIE-ZINC03678875

 MMsINC code: MMs00456529
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1cccc1C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C17H16N2O2S/c1-21-17(20)13-9-11-10-5-2-3-6-12(10)18-15(11)16(19-13)14-7-4-8-22-14/h2-8,13,16,18-19H,9H2,1H3/t13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=67.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -3.73481  SlogP: 3.10157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775788  Sterimol/B1: 3.19868  Sterimol/B2: 3.92103  Sterimol/B3: 5.489
  Sterimol/B4: 7.7206  Sterimol/L: 13.9809 
 
 Surface and Volume Properties
  Accessible surface: 545.926  Positive charged surface: 327.718  Negative charged surface: 212.625  Volume: 289.875
  Hydrophobic surface: 478.259  Hydrophilic surface: 67.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.