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PUBCHEM-ZINC01008622

MMsINC code: MMs02755763

Type: Neutral
Formula: C14H13NO5S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C14H13NO5S/c1-2-20-12(17)8-15-13(18)11(21-14(15)19)7-9-4-3-5-10(16)6-9/h3-7,16H,2,8H2,1H3/b11-7-

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.6574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.3581  SlogP: 1.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0335063  Sterimol/B1: 2.8297  Sterimol/B2: 3.79427  Sterimol/B3: 3.90006
  Sterimol/B4: 5.03402  Sterimol/L: 17.5105 
 
 Surface and Volume Properties
  Accessible surface: 528.257  Positive charged surface: 300.769  Negative charged surface: 227.488  Volume: 265
  Hydrophobic surface: 307.445  Hydrophilic surface: 220.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.