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PUBCHEM-ZINC05884629

 MMsINC code: MMs03428168
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(C=1N=C(OC(CC)C)NC(=O)C=1)c1ccccc1
InChI:   InChI=1/C14H16N2O2S/c1-3-10(2)18-14-15-12(17)9-13(16-14)19-11-7-5-4-6-8-11/h4-10H,3H2,1-2H3,(H,15,16,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=9.25909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.77011  SlogP: 2.921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134471  Sterimol/B1: 3.12533  Sterimol/B2: 3.5111  Sterimol/B3: 4.69214
  Sterimol/B4: 7.13779  Sterimol/L: 13.7513 
 
 Surface and Volume Properties
  Accessible surface: 500.59  Positive charged surface: 289.052  Negative charged surface: 211.538  Volume: 263.25
  Hydrophobic surface: 333.146  Hydrophilic surface: 167.444
 
 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.