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CHEMBLOCK-ZINC01428049

MMsINC code: MMs00522108

Type: Neutral
Formula: C17H20O3S
SMILES:   s1c(C)c(cc1C)C1C2=C(OC(=O)C1)CC(CC2=O)(C)C
InChI:   InChI=1/C17H20O3S/c1-9-5-11(10(2)21-9)12-6-15(19)20-14-8-17(3,4)7-13(18)16(12)14/h5,12H,6-8H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.41 g/mol  logS: -4.39134  SlogP: 4.03864  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269676  Sterimol/B1: 2.19383  Sterimol/B2: 3.08089  Sterimol/B3: 5.2445
  Sterimol/B4: 8.88008  Sterimol/L: 12.3341 
 
 Surface and Volume Properties
  Accessible surface: 494.665  Positive charged surface: 288.914  Negative charged surface: 205.751  Volume: 287.5
  Hydrophobic surface: 387.693  Hydrophilic surface: 106.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.