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PUBCHEM-ZINC02044196

 MMsINC code: MMs02864293
Type: Neutral
Formula: C14H18N2O4S
SMILES:   S(=O)(=O)(N1OC(=O)C(C(CC)C)=C1N)c1ccc(cc1)C
InChI:   InChI=1/C14H18N2O4S/c1-4-10(3)12-13(15)16(20-14(12)17)21(18,19)11-7-5-9(2)6-8-11/h5-8,10H,4,15H2,1-3H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -4.14102  SlogP: 1.67392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115379  Sterimol/B1: 2.46911  Sterimol/B2: 3.81839  Sterimol/B3: 4.3818
  Sterimol/B4: 7.36852  Sterimol/L: 15.0293 
 
 Surface and Volume Properties
  Accessible surface: 528.437  Positive charged surface: 299.29  Negative charged surface: 229.147  Volume: 276.125
  Hydrophobic surface: 340.92  Hydrophilic surface: 187.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.