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ENAMINE-ZINC03374687

 MMsINC code: MMs01403636
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C14H19NO4S/c1-10-3-4-13(9-11(10)2)20(18,19)15-7-5-12(6-8-15)14(16)17/h3-4,9,12H,5-8H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=26.5768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.55098  SlogP: 1.78874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239863  Sterimol/B1: 3.35278  Sterimol/B2: 3.68558  Sterimol/B3: 5.02513
  Sterimol/B4: 6.38391  Sterimol/L: 12.7936 
 
 Surface and Volume Properties
  Accessible surface: 501.175  Positive charged surface: 307.472  Negative charged surface: 193.703  Volume: 269.125
  Hydrophobic surface: 353.02  Hydrophilic surface: 148.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01403637
ENAMINE-ZINC03374687