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NCID-ZINC01624157

 MMsINC code: MMs02271266
Type: Neutral
Formula: C15H20O5S
SMILES:   S(=O)(=O)(c1ccccc1O)C1CC2(OC(C(O2)C1)CC)C
InChI:   InChI=1/C15H20O5S/c1-3-12-13-8-10(9-15(2,19-12)20-13)21(17,18)14-7-5-4-6-11(14)16/h4-7,10,12-13,16H,3,8-9H2,1-2H3/t10-,12+,13+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.386 g/mol  logS: -3.06227  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16422  Sterimol/B1: 2.27983  Sterimol/B2: 3.78695  Sterimol/B3: 4.38788
  Sterimol/B4: 7.60457  Sterimol/L: 13.0831 
 
 Surface and Volume Properties
  Accessible surface: 514.995  Positive charged surface: 318.599  Negative charged surface: 196.395  Volume: 281
  Hydrophobic surface: 366.584  Hydrophilic surface: 148.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.