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ENAMINE-ZINC01232044

 MMsINC code: MMs01239263
Type: Neutral
Formula: C16H16O6S3
SMILES:   S(=O)(=O)(C1CS(=O)(=O)CC1S(=O)(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16O6S3/c17-23(18)11-15(24(19,20)13-7-3-1-4-8-13)16(12-23)25(21,22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2/t15-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.496 g/mol  logS: -3.72061  SlogP: 1.0998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821023  Sterimol/B1: 3.34816  Sterimol/B2: 3.65137  Sterimol/B3: 4.42598
  Sterimol/B4: 6.51989  Sterimol/L: 16.8935 
 
 Surface and Volume Properties
  Accessible surface: 559.465  Positive charged surface: 240.116  Negative charged surface: 319.349  Volume: 320.25
  Hydrophobic surface: 400  Hydrophilic surface: 159.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.