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ENAMINE-ZINC03209105

 MMsINC code: MMs01307007
Type: Neutral
Formula: C13H17NO4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)\C=C\C(O)=O
InChI:   InChI=1/C13H17NO4S/c1-3-14(4-2)19(17,18)12-8-5-11(6-9-12)7-10-13(15)16/h5-10H,3-4H2,1-2H3,(H,15,16)/b10-7+

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Potential Energy
Epot(MMFF94)=22.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.348 g/mol  logS: -2.42808  SlogP: 1.8149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700328  Sterimol/B1: 2.46225  Sterimol/B2: 2.56238  Sterimol/B3: 5.18711
  Sterimol/B4: 6.38587  Sterimol/L: 15.9647 
 
 Surface and Volume Properties
  Accessible surface: 498.359  Positive charged surface: 274.269  Negative charged surface: 224.09  Volume: 262.5
  Hydrophobic surface: 300.939  Hydrophilic surface: 197.42
 
 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


MMs01307008
ENAMINE-ZINC03209105