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ASINEX-ZINC04988489

 MMsINC code: MMs00424387
Type: Neutral
Formula: C19H14N2O2S2
SMILES:   s1c2c(nc1-c1cc(NC(=O)c3sccc3)cc(C)c1O)cccc2
InChI:   InChI=1/C19H14N2O2S2/c1-11-9-12(20-18(23)16-7-4-8-24-16)10-13(17(11)22)19-21-14-5-2-3-6-15(14)25-19/h2-10,22H,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=88.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -6.33083  SlogP: 5.29112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119252  Sterimol/B1: 1.969  Sterimol/B2: 2.39059  Sterimol/B3: 3.16331
  Sterimol/B4: 10.4537  Sterimol/L: 17.7545 
 
 Surface and Volume Properties
  Accessible surface: 601.76  Positive charged surface: 306.037  Negative charged surface: 295.723  Volume: 325.625
  Hydrophobic surface: 509.512  Hydrophilic surface: 92.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.