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PUBCHEM-ZINC06275606

 MMsINC code: MMs03653516
Type: Neutral
Formula: C14H14Cl2N2O5S
SMILES:   Clc1cc(Cl)cc(S(=O)(=O)NCc2c([O-])c([nH+]cc2CO)C)c1O
InChI:   InChI=1/C14H14Cl2N2O5S/c1-7-13(20)10(8(6-19)4-17-7)5-18-24(22,23)12-3-9(15)2-11(16)14(12)21/h2-4,18-21H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.247 g/mol  logS: -2.79777  SlogP: 2.46892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100793  Sterimol/B1: 2.16191  Sterimol/B2: 4.33637  Sterimol/B3: 4.80023
  Sterimol/B4: 8.57447  Sterimol/L: 14.1073 
 
 Surface and Volume Properties
  Accessible surface: 570.284  Positive charged surface: 277.107  Negative charged surface: 293.177  Volume: 308.125
  Hydrophobic surface: 348.133  Hydrophilic surface: 222.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 1  Basic groups: 1
  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.