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PUBCHEM-ZINC05963057

MMsINC code: MMs03463397

Type: Neutral
Formula: C17H20ClNO5S
SMILES:   Clc1ccc(NC(=O)C=2SCCOC=2COC)cc1C(OC(C)C)=O
InChI:   InChI=1/C17H20ClNO5S/c1-10(2)24-17(21)12-8-11(4-5-13(12)18)19-16(20)15-14(9-22-3)23-6-7-25-15/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.868 g/mol  logS: -5.29855  SlogP: 3.4651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081346  Sterimol/B1: 2.1233  Sterimol/B2: 4.79543  Sterimol/B3: 5.09385
  Sterimol/B4: 7.07227  Sterimol/L: 15.2805 
 
 Surface and Volume Properties
  Accessible surface: 642.446  Positive charged surface: 409.864  Negative charged surface: 232.582  Volume: 340.375
  Hydrophobic surface: 485.293  Hydrophilic surface: 157.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.