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ENAMINE-ZINC03206242

 MMsINC code: MMs01306078
Type: Ionized
Formula: C12H10ClNO6S-2
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)[O-])cc1C(=O)[O-]
InChI:   InChI=1/C12H12ClNO6S/c13-9-4-3-7(6-8(9)11(15)16)21(19,20)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,15,16)(H,17,18)/p-2/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.732 g/mol  logS: -3.07125  SlogP: -1.3935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212158  Sterimol/B1: 2.5801  Sterimol/B2: 3.8787  Sterimol/B3: 4.5774
  Sterimol/B4: 5.8641  Sterimol/L: 12.7975 
 
 Surface and Volume Properties
  Accessible surface: 477.923  Positive charged surface: 177.611  Negative charged surface: 300.312  Volume: 255.375
  Hydrophobic surface: 258.702  Hydrophilic surface: 219.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs01306077
ENAMINE-ZINC03206242