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NCID-ZINC01617552

 MMsINC code: MMs02266681
Type: Neutral
Formula: C18H20O4S4
SMILES:   S(SC\C=C\CSS(=O)(=O)c1ccc(cc1)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C18H20O4S4/c1-15-5-9-17(10-6-15)25(19,20)23-13-3-4-14-24-26(21,22)18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.618 g/mol  logS: -7.12186  SlogP: 4.40364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243023  Sterimol/B1: 2.44588  Sterimol/B2: 3.24517  Sterimol/B3: 3.93269
  Sterimol/B4: 6.96444  Sterimol/L: 20.5517 
 
 Surface and Volume Properties
  Accessible surface: 674.443  Positive charged surface: 310.716  Negative charged surface: 363.727  Volume: 371
  Hydrophobic surface: 455.212  Hydrophilic surface: 219.231
 
 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.