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ENAMINE-ZINC02656423

 MMsINC code: MMs01279249
Type: Neutral
Formula: C10H11NO5S
SMILES:   S(=O)(=O)(NCC(O)=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C10H11NO5S/c1-7(12)8-2-4-9(5-3-8)17(15,16)11-6-10(13)14/h2-5,11H,6H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -1.53097  SlogP: 0.2521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970825  Sterimol/B1: 2.81026  Sterimol/B2: 3.20712  Sterimol/B3: 4.16155
  Sterimol/B4: 6.11195  Sterimol/L: 13.5546 
 
 Surface and Volume Properties
  Accessible surface: 441.952  Positive charged surface: 222.321  Negative charged surface: 219.631  Volume: 211.75
  Hydrophobic surface: 214.594  Hydrophilic surface: 227.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01279250
ENAMINE-ZINC02656423