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ENAMINE-ZINC03384259

 MMsINC code: MMs01409184
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NC(CCc1ccccc1)C)=O
InChI:   InChI=1/C18H21NO3S/c1-13-10-11-23-17(13)18(21)22-12-16(20)19-14(2)8-9-15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12H2,1-2H3,(H,19,20)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=59.5826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.26467  SlogP: 3.35079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046679  Sterimol/B1: 2.68019  Sterimol/B2: 3.09187  Sterimol/B3: 4.34003
  Sterimol/B4: 7.20299  Sterimol/L: 19.4193 
 
 Surface and Volume Properties
  Accessible surface: 625.719  Positive charged surface: 355.492  Negative charged surface: 270.227  Volume: 322.75
  Hydrophobic surface: 535.681  Hydrophilic surface: 90.038
 
 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.