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PUBCHEM-ZINC02783547

 MMsINC code: MMs02925203
Type: Neutral
Formula: C14H22N2O2S
SMILES:   S=C(Nc1cc(OC)cc(OC)c1)NCCC(C)C
InChI:   InChI=1/C14H22N2O2S/c1-10(2)5-6-15-14(19)16-11-7-12(17-3)9-13(8-11)18-4/h7-10H,5-6H2,1-4H3,(H2,15,16,19)

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Potential Energy
Epot(MMFF94)=82.4785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.408 g/mol  logS: -4.30501  SlogP: 3.0363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356973  Sterimol/B1: 2.5689  Sterimol/B2: 4.0994  Sterimol/B3: 4.1412
  Sterimol/B4: 5.25004  Sterimol/L: 17.4821 
 
 Surface and Volume Properties
  Accessible surface: 555.923  Positive charged surface: 412.523  Negative charged surface: 143.4  Volume: 284.5
  Hydrophobic surface: 404.707  Hydrophilic surface: 151.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.