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IFLAB-ZINC04223547

 MMsINC code: MMs02028204
Type: Neutral
Formula: C20H24N2O3S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(OC)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C20H24N2O3S/c1-13(2)22-10-9-15-16(12-22)26-19(18(15)20(24)25-3)21-17(23)11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=101.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.62574  SlogP: 3.74874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575008  Sterimol/B1: 2.12877  Sterimol/B2: 2.52961  Sterimol/B3: 4.92062
  Sterimol/B4: 10.1792  Sterimol/L: 16.6666 
 
 Surface and Volume Properties
  Accessible surface: 657.003  Positive charged surface: 439.297  Negative charged surface: 217.706  Volume: 356.625
  Hydrophobic surface: 546.609  Hydrophilic surface: 110.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02028205
IFLAB-ZINC04223547