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KEYORGANICS-ZINC01396988

 MMsINC code: MMs02103804
Type: Neutral
Formula: C17H20O3S
SMILES:   s1ccc(OCc2ccc(cc2)C(C)(C)C)c1C(OC)=O
InChI:   InChI=1/C17H20O3S/c1-17(2,3)13-7-5-12(6-8-13)11-20-14-9-10-21-15(14)16(18)19-4/h5-10H,11H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -5.41114  SlogP: 4.6776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724815  Sterimol/B1: 2.89293  Sterimol/B2: 4.34382  Sterimol/B3: 4.40704
  Sterimol/B4: 6.02581  Sterimol/L: 15.7943 
 
 Surface and Volume Properties
  Accessible surface: 574.115  Positive charged surface: 352.345  Negative charged surface: 221.77  Volume: 299.5
  Hydrophobic surface: 478.074  Hydrophilic surface: 96.041
 
 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.