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NIH-ZINC01232233

 MMsINC code: MMs02523305
Type: Neutral
Formula: C19H22O4S2
SMILES:   S(=O)(=O)(C1(S(=O)(=O)c2ccc(cc2)C)CCCC1)c1ccc(cc1)C
InChI:   InChI=1/C19H22O4S2/c1-15-5-9-17(10-6-15)24(20,21)19(13-3-4-14-19)25(22,23)18-11-7-16(2)8-12-18/h5-12H,3-4,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.513 g/mol  logS: -5.42032  SlogP: 3.82134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133232  Sterimol/B1: 2.97725  Sterimol/B2: 3.36754  Sterimol/B3: 5.30436
  Sterimol/B4: 6.51029  Sterimol/L: 16.538 
 
 Surface and Volume Properties
  Accessible surface: 572.73  Positive charged surface: 305.361  Negative charged surface: 267.37  Volume: 339.75
  Hydrophobic surface: 489.383  Hydrophilic surface: 83.347
 
 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.