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PUBCHEM-ZINC02598890

 MMsINC code: MMs02905659
Type: Neutral
Formula: C11H13NO4S
SMILES:   S(=O)(=O)(N1CCC1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C11H13NO4S/c1-8-2-4-9(5-3-8)17(15,16)12-7-6-10(12)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=44.8755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.294 g/mol  logS: -2.11881  SlogP: 0.84262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149011  Sterimol/B1: 2.78397  Sterimol/B2: 4.5265  Sterimol/B3: 4.58593
  Sterimol/B4: 5.17732  Sterimol/L: 12.083 
 
 Surface and Volume Properties
  Accessible surface: 439.426  Positive charged surface: 171.777  Negative charged surface: 165.018  Volume: 219.5
  Hydrophobic surface: 298.423  Hydrophilic surface: 141.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02905660
PUBCHEM-ZINC02598890