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CHEMBRIDGE-ZINC00251232

MMsINC code: MMs00598286

Type: Neutral
Formula: C17H26O3S
SMILES:   s1c(C(C)(C)C)c(cc1C(C)(C)C)C(=O)CCC(OC)=O
InChI:   InChI=1/C17H26O3S/c1-16(2,3)13-10-11(15(21-13)17(4,5)6)12(18)8-9-14(19)20-7/h10H,8-9H2,1-7H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.458 g/mol  logS: -3.35295  SlogP: 4.479  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0858048  Sterimol/B1: 2.39198  Sterimol/B2: 2.40212  Sterimol/B3: 4.85358
  Sterimol/B4: 9.23672  Sterimol/L: 15.8369 
 
 Surface and Volume Properties
  Accessible surface: 578.39  Positive charged surface: 408.319  Negative charged surface: 170.072  Volume: 317.375
  Hydrophobic surface: 427.797  Hydrophilic surface: 150.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.