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ASINEX-ZINC04719528

 MMsINC code: MMs00365336
Type: Neutral
Formula: C12H9ClN2O2S2
SMILES:   Clc1ccc(cc1)\C=C\1/SC(=S)N(NC(=O)C)C/1=O
InChI:   InChI=1/C12H9ClN2O2S2/c1-7(16)14-15-11(17)10(19-12(15)18)6-8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,16)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.801 g/mol  logS: -5.26409  SlogP: 2.5923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486184  Sterimol/B1: 2.74174  Sterimol/B2: 3.33773  Sterimol/B3: 3.45261
  Sterimol/B4: 7.07251  Sterimol/L: 13.7958 
 
 Surface and Volume Properties
  Accessible surface: 499.324  Positive charged surface: 193.159  Negative charged surface: 306.165  Volume: 256.25
  Hydrophobic surface: 318.841  Hydrophilic surface: 180.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.