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PUBCHEM-ZINC04966899

 MMsINC code: MMs03186634
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c2cc(n(c2cc1)C)C(OC(C(=O)NC1CCCC1)c1ccccc1)=O
InChI:   InChI=1/C21H22N2O3S/c1-23-16-11-12-27-18(16)13-17(23)21(25)26-19(14-7-3-2-4-8-14)20(24)22-15-9-5-6-10-15/h2-4,7-8,11-13,15,19H,5-6,9-10H2,1H3,(H,22,24)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=69.4385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -4.62238  SlogP: 4.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957288  Sterimol/B1: 2.49564  Sterimol/B2: 3.73495  Sterimol/B3: 5.67535
  Sterimol/B4: 8.01751  Sterimol/L: 18.0545 
 
 Surface and Volume Properties
  Accessible surface: 650.391  Positive charged surface: 381.362  Negative charged surface: 269.03  Volume: 366.5
  Hydrophobic surface: 590.93  Hydrophilic surface: 59.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.