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ENAMINE-ZINC06550508

 MMsINC code: MMs01671163
Type: Tautomer
Formula: C12H9ClN2O3S
SMILES:   Clc1ccc(cc1)\C=C/1\SC(=NC\1=O)NCC(O)=O
InChI:   InChI=1/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)5-9-11(18)15-12(19-9)14-6-10(16)17/h1-5H,6H2,(H,16,17)(H,14,15,18)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.734 g/mol  logS: -3.91556  SlogP: 1.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021708  Sterimol/B1: 2.097  Sterimol/B2: 3.48866  Sterimol/B3: 3.61738
  Sterimol/B4: 4.8568  Sterimol/L: 17.1315 
 
 Surface and Volume Properties
  Accessible surface: 496.351  Positive charged surface: 232.633  Negative charged surface: 263.719  Volume: 243.875
  Hydrophobic surface: 272.798  Hydrophilic surface: 223.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01671162
ENAMINE-ZINC06550508