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MAYBRIDGE-ZINC02147991

 MMsINC code: MMs02158582
Type: Neutral
Formula: C16H13ClO4S2
SMILES:   Clc1cc2c(sc(S(Oc3ccc(OC)cc3)(=O)=O)c2C)cc1
InChI:   InChI=1/C16H13ClO4S2/c1-10-14-9-11(17)3-8-15(14)22-16(10)23(18,19)21-13-6-4-12(20-2)5-7-13/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.861 g/mol  logS: -6.23904  SlogP: 4.63942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138974  Sterimol/B1: 2.76486  Sterimol/B2: 3.21561  Sterimol/B3: 5.62105
  Sterimol/B4: 6.33369  Sterimol/L: 15.6081 
 
 Surface and Volume Properties
  Accessible surface: 555.944  Positive charged surface: 260.398  Negative charged surface: 289.891  Volume: 304.5
  Hydrophobic surface: 482.623  Hydrophilic surface: 73.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.