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NCID-ZINC05201733

 MMsINC code: MMs02447661
Type: Neutral
Formula: C17H24O4S
SMILES:   S(OC1C(=O)C(CCC1(C)C)(C)C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H24O4S/c1-12-6-8-13(9-7-12)22(19,20)21-15-14(18)16(2,3)10-11-17(15,4)5/h6-9,15H,10-11H2,1-5H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.441 g/mol  logS: -4.02855  SlogP: 3.48422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158863  Sterimol/B1: 3.4337  Sterimol/B2: 3.90169  Sterimol/B3: 4.48625
  Sterimol/B4: 6.47706  Sterimol/L: 13.666 
 
 Surface and Volume Properties
  Accessible surface: 514.287  Positive charged surface: 302.297  Negative charged surface: 211.99  Volume: 307.875
  Hydrophobic surface: 382.257  Hydrophilic surface: 132.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.