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MAYBRIDGE-ZINC04344780

 MMsINC code: MMs02169953
Type: Neutral
Formula: C15H13ClO4S2
SMILES:   Clc1ccc(S(=O)(=O)c2csc(C(OCC=C)=O)c2C)cc1
InChI:   InChI=1/C15H13ClO4S2/c1-3-8-20-15(17)14-10(2)13(9-21-14)22(18,19)12-6-4-11(16)5-7-12/h3-7,9H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.85 g/mol  logS: -4.92882  SlogP: 3.88552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892359  Sterimol/B1: 2.80725  Sterimol/B2: 4.35362  Sterimol/B3: 5.47533
  Sterimol/B4: 5.70296  Sterimol/L: 16.9747 
 
 Surface and Volume Properties
  Accessible surface: 558.066  Positive charged surface: 222.988  Negative charged surface: 335.078  Volume: 295.25
  Hydrophobic surface: 408.281  Hydrophilic surface: 149.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.