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ENAMINE-ZINC04200400

 MMsINC code: MMs01533157
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NCCCC(O)=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H17NO4S/c1-9-5-6-11(8-10(9)2)18(16,17)13-7-3-4-12(14)15/h5-6,8,13H,3-4,7H2,1-2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=9.43267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -2.25023  SlogP: 1.44654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987134  Sterimol/B1: 2.54771  Sterimol/B2: 3.14374  Sterimol/B3: 5.33901
  Sterimol/B4: 6.42811  Sterimol/L: 15.1413 
 
 Surface and Volume Properties
  Accessible surface: 503.114  Positive charged surface: 292.791  Negative charged surface: 210.323  Volume: 245.25
  Hydrophobic surface: 320.858  Hydrophilic surface: 182.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01533158
ENAMINE-ZINC04200400