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ASINEX-ZINC04838581

 MMsINC code: MMs00376740
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3ccc(cc3)C)cc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-13-6-8-14(9-7-13)20(25)22-15-10-11-16(18(24)12-15)21-23-17-4-2-3-5-19(17)26-21/h2-12,24H,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=103.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.437 g/mol  logS: -6.83761  SlogP: 5.22962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0085633  Sterimol/B1: 2.59723  Sterimol/B2: 2.9207  Sterimol/B3: 3.83169
  Sterimol/B4: 4.17791  Sterimol/L: 21.3397 
 
 Surface and Volume Properties
  Accessible surface: 620.988  Positive charged surface: 340.056  Negative charged surface: 280.932  Volume: 335.625
  Hydrophobic surface: 526.347  Hydrophilic surface: 94.641
 
 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.