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PUBCHEM-ZINC03870875

 MMsINC code: MMs03079993
Type: Neutral
Formula: C11H12N2O5S4
SMILES:   s1cccc1CN1S(=O)(=O)c2sc(S(=O)(=O)N)cc2C(O)C1
InChI:   InChI=1/C11H12N2O5S4/c12-21(15,16)10-4-8-9(14)6-13(5-7-2-1-3-19-7)22(17,18)11(8)20-10/h1-4,9,14H,5-6H2,(H2,12,15,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.49 g/mol  logS: -3.29575  SlogP: 1.0568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553403  Sterimol/B1: 2.80295  Sterimol/B2: 3.1954  Sterimol/B3: 3.91968
  Sterimol/B4: 5.43532  Sterimol/L: 16.5827 
 
 Surface and Volume Properties
  Accessible surface: 532.237  Positive charged surface: 224.22  Negative charged surface: 308.017  Volume: 280.875
  Hydrophobic surface: 289.207  Hydrophilic surface: 243.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03079994
PUBCHEM-ZINC03870875