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CHEMBLOCK-ZINC04367963

 MMsINC code: MMs00549557
Type: Neutral
Formula: C21H18N2O3S
SMILES:   S1CC(=O)N2C1=NC(=C(C(OCC)=O)C2c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H18N2O3S/c1-2-26-20(25)17-18(14-9-5-3-6-10-14)22-21-23(16(24)13-27-21)19(17)15-11-7-4-8-12-15/h3-12,19H,2,13H2,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=65.9094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -6.33686  SlogP: 3.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19227  Sterimol/B1: 2.42482  Sterimol/B2: 2.53954  Sterimol/B3: 5.95673
  Sterimol/B4: 11.1088  Sterimol/L: 13.7276 
 
 Surface and Volume Properties
  Accessible surface: 592.671  Positive charged surface: 351.77  Negative charged surface: 240.901  Volume: 349.375
  Hydrophobic surface: 462.564  Hydrophilic surface: 130.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.