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ENAMINE-ZINC00715831

 MMsINC code: MMs01235367
Type: Neutral
Formula: C20H16N2O2S2
SMILES:   S1c2n(cc(n2)-c2ccccc2)C(C(OCC)=O)=C1Sc1ccccc1
InChI:   InChI=1/C20H16N2O2S2/c1-2-24-18(23)17-19(25-15-11-7-4-8-12-15)26-20-21-16(13-22(17)20)14-9-5-3-6-10-14/h3-13H,2H2,1H3

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Potential Energy
Epot(MMFF94)=77.9652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -7.69856  SlogP: 5.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370271  Sterimol/B1: 2.5637  Sterimol/B2: 3.67908  Sterimol/B3: 3.69581
  Sterimol/B4: 10.6566  Sterimol/L: 17.3461 
 
 Surface and Volume Properties
  Accessible surface: 632.083  Positive charged surface: 339.982  Negative charged surface: 292.101  Volume: 347.875
  Hydrophobic surface: 507.29  Hydrophilic surface: 124.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.