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CHEMBRIDGE-ZINC00439401

 MMsINC code: MMs00615581
Type: Neutral
Formula: C12H10O4S3
SMILES:   s1c(ccc1Sc1sc(cc1)C(OC)=O)C(OC)=O
InChI:   InChI=1/C12H10O4S3/c1-15-11(13)7-3-5-9(17-7)19-10-6-4-8(18-10)12(14)16-2/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.406 g/mol  logS: -5.22946  SlogP: 3.534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782249  Sterimol/B1: 2.51367  Sterimol/B2: 3.60332  Sterimol/B3: 4.96171
  Sterimol/B4: 7.36061  Sterimol/L: 14.6273 
 
 Surface and Volume Properties
  Accessible surface: 527.133  Positive charged surface: 296.26  Negative charged surface: 230.873  Volume: 257.25
  Hydrophobic surface: 440.626  Hydrophilic surface: 86.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.