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PUBCHEM-ZINC01551920

 MMsINC code: MMs02814265
Type: Neutral
Formula: C10H10N2O5S
SMILES:   s1c2c(CCNC2)c(C(O)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.265 g/mol  logS: -1.59451  SlogP: 0.38147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038189  Sterimol/B1: 2.94768  Sterimol/B2: 3.04633  Sterimol/B3: 4.29842
  Sterimol/B4: 5.34521  Sterimol/L: 14.099 
 
 Surface and Volume Properties
  Accessible surface: 443.808  Positive charged surface: 267.214  Negative charged surface: 176.595  Volume: 216
  Hydrophobic surface: 173.649  Hydrophilic surface: 270.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02814266
PUBCHEM-ZINC01551920