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ASINEX-ZINC00830077

 MMsINC code: MMs00185078
Type: Neutral
Formula: C21H16N2O2S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3cc(ccc3)C)cc1O)cccc2
InChI:   InChI=1/C21H16N2O2S/c1-13-5-4-6-14(11-13)20(25)22-15-9-10-16(18(24)12-15)21-23-17-7-2-3-8-19(17)26-21/h2-12,24H,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=103.122 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: 0.0111249  Sterimol/B1: 2.46452  Sterimol/B2: 2.53417  Sterimol/B3: 3.6174
  Sterimol/B4: 5.82361  Sterimol/L: 20.6925 
 
 Surface and Volume Properties
  Accessible surface: 619.964  Positive charged surface: 340.485  Negative charged surface: 279.479  Volume: 334.125
  Hydrophobic surface: 524.428  Hydrophilic surface: 95.536
 
 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.