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NCID-ZINC01024073

 MMsINC code: MMs02218267
Type: Neutral
Formula: C10H10O4S2
SMILES:   s1c(c2c(CSC2)c1C(OC)=O)C(OC)=O
InChI:   InChI=1/C10H10O4S2/c1-13-9(11)7-5-3-15-4-6(5)8(16-7)10(12)14-2/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.318 g/mol  logS: -3.19577  SlogP: 2.6009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240219  Sterimol/B1: 2.48753  Sterimol/B2: 2.55222  Sterimol/B3: 2.73505
  Sterimol/B4: 7.70354  Sterimol/L: 13.0904 
 
 Surface and Volume Properties
  Accessible surface: 448.406  Positive charged surface: 292.61  Negative charged surface: 155.797  Volume: 216
  Hydrophobic surface: 314.396  Hydrophilic surface: 134.01
 
 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.