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ENAMINE-ZINC04204354

 MMsINC code: MMs01533328
Type: Neutral
Formula: C12H15NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C12H15NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h5-7,13H,1-4,8H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=15.0846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -3.09494  SlogP: 0.92824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109462  Sterimol/B1: 2.52072  Sterimol/B2: 3.26287  Sterimol/B3: 4.45703
  Sterimol/B4: 6.27981  Sterimol/L: 13.636 
 
 Surface and Volume Properties
  Accessible surface: 467.36  Positive charged surface: 280.213  Negative charged surface: 187.147  Volume: 234.875
  Hydrophobic surface: 278.538  Hydrophilic surface: 188.822
 
 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


MMs01533329
ENAMINE-ZINC04204354