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MAYBRIDGE-ZINC01033174

 MMsINC code: MMs02150144
Type: Neutral
Formula: C19H24N2O3S
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CO)CC(=O)Nc1c(cc(cc1C)C)C
InChI:   InChI=1/C19H24N2O3S/c1-11-5-12(2)18(13(3)6-11)21-17(23)10-25-9-15-7-20-14(4)19(24)16(15)8-22/h5-7,22,24H,8-10H2,1-4H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=115.461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -3.84199  SlogP: 3.77518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675376  Sterimol/B1: 2.72541  Sterimol/B2: 3.69939  Sterimol/B3: 5.39309
  Sterimol/B4: 5.53056  Sterimol/L: 19.5131 
 
 Surface and Volume Properties
  Accessible surface: 644.194  Positive charged surface: 433.284  Negative charged surface: 210.91  Volume: 349.5
  Hydrophobic surface: 466.685  Hydrophilic surface: 177.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  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: no related molecules available.