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CHEMDIV-ZINC02686661

 MMsINC code: MMs00883951
Type: Neutral
Formula: C18H15ClO4S
SMILES:   Clc1cc2C=C(S(=O)(=O)c3ccc(cc3)C(C)C)C(Oc2cc1)=O
InChI:   InChI=1/C18H15ClO4S/c1-11(2)12-3-6-15(7-4-12)24(21,22)17-10-13-9-14(19)5-8-16(13)23-18(17)20/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.833 g/mol  logS: -7.01023  SlogP: 4.1972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107982  Sterimol/B1: 3.35802  Sterimol/B2: 3.99641  Sterimol/B3: 4.59781
  Sterimol/B4: 5.56096  Sterimol/L: 17.1231 
 
 Surface and Volume Properties
  Accessible surface: 575.709  Positive charged surface: 270.222  Negative charged surface: 305.487  Volume: 312.125
  Hydrophobic surface: 434.189  Hydrophilic surface: 141.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.