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ENAMINE-ZINC04206544

 MMsINC code: MMs01534293
Type: Neutral
Formula: C14H15NO2S
SMILES:   s1c(cc(N)c1C(OCC)=O)-c1ccc(cc1)C
InChI:   InChI=1/C14H15NO2S/c1-3-17-14(16)13-11(15)8-12(18-13)10-6-4-9(2)5-7-10/h4-8H,3,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -4.49047  SlogP: 3.48242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00816463  Sterimol/B1: 2.0045  Sterimol/B2: 2.37666  Sterimol/B3: 2.51004
  Sterimol/B4: 7.42827  Sterimol/L: 16.5425 
 
 Surface and Volume Properties
  Accessible surface: 504.544  Positive charged surface: 297.103  Negative charged surface: 207.441  Volume: 249.875
  Hydrophobic surface: 397.844  Hydrophilic surface: 106.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.