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PUBCHEM-ZINC06256789

 MMsINC code: MMs03642319
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(=O)(NC(C(C)C)C(O)=O)Cc1ccccc1
InChI:   InChI=1/C12H17NO4S/c1-9(2)11(12(14)15)13-18(16,17)8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=42.7015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -1.89349  SlogP: 1.4816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108336  Sterimol/B1: 2.23857  Sterimol/B2: 2.98719  Sterimol/B3: 4.86599
  Sterimol/B4: 6.33283  Sterimol/L: 14.0675 
 
 Surface and Volume Properties
  Accessible surface: 476.098  Positive charged surface: 268.722  Negative charged surface: 207.376  Volume: 247
  Hydrophobic surface: 294.2  Hydrophilic surface: 181.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03642320
PUBCHEM-ZINC06256789