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NCID-ZINC01697533

 MMsINC code: MMs02328070
Type: Neutral
Formula: C21H36O8S4
SMILES:   S(=O)(=O)(CC(CS(=O)(=O)C)(C)c1c(C)c(C(CS(=O)(=O)C)(CS(=O)(=O
)C)C)c(cc1C)C)C
InChI:   InChI=1/C21H36O8S4/c1-15-10-16(2)19(21(5,13-32(8,26)27)14-33(9,28)29)17(3)18(15)20(4,11-30(6,22)23)12-31(7,24)25/h10H,11-14H2,1-9H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=570.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 544.775 g/mol  logS: -3.47404  SlogP: 1.30566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207344  Sterimol/B1: 2.46797  Sterimol/B2: 2.49568  Sterimol/B3: 6.4879
  Sterimol/B4: 8.11381  Sterimol/L: 15.7011 
 
 Surface and Volume Properties
  Accessible surface: 674.07  Positive charged surface: 360.098  Negative charged surface: 313.972  Volume: 448.25
  Hydrophobic surface: 492.272  Hydrophilic surface: 181.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.