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IBS-ZINC02271607

 MMsINC code: MMs01820337
Type: Neutral
Formula: C17H18O4S2
SMILES:   S(=O)(=O)(C1(S(=O)(=O)c2ccc(cc2)C)CC1)c1ccc(cc1)C
InChI:   InChI=1/C17H18O4S2/c1-13-3-7-15(8-4-13)22(18,19)17(11-12-17)23(20,21)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.459 g/mol  logS: -5.01678  SlogP: 3.04114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1021  Sterimol/B1: 2.11147  Sterimol/B2: 3.85757  Sterimol/B3: 4.17554
  Sterimol/B4: 6.89031  Sterimol/L: 16.5409 
 
 Surface and Volume Properties
  Accessible surface: 551.304  Positive charged surface: 271.502  Negative charged surface: 279.802  Volume: 310
  Hydrophobic surface: 424.289  Hydrophilic surface: 127.015
 
 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.