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ENAMINE-ZINC03374967

 MMsINC code: MMs01403809
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(=O)(=O)(NC(C)C)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-8(4-6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -1.84668  SlogP: 1.0715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122682  Sterimol/B1: 3.0052  Sterimol/B2: 3.20721  Sterimol/B3: 4.22345
  Sterimol/B4: 5.71531  Sterimol/L: 12.9899 
 
 Surface and Volume Properties
  Accessible surface: 424.133  Positive charged surface: 232.13  Negative charged surface: 192.003  Volume: 210.75
  Hydrophobic surface: 210.231  Hydrophilic surface: 213.902
 
 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


MMs01403810
ENAMINE-ZINC03374967