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PUBCHEM-ZINC00014572

 MMsINC code: MMs02626591
Type: Neutral
Formula: C16H22ClNO3S
SMILES:   Clc1ccc(NC(=S)OC(C)C)cc1C(OC(CC)CC)=O
InChI:   InChI=1/C16H22ClNO3S/c1-5-12(6-2)21-15(19)13-9-11(7-8-14(13)17)18-16(22)20-10(3)4/h7-10,12H,5-6H2,1-4H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.875 g/mol  logS: -5.72715  SlogP: 4.8072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150396  Sterimol/B1: 2.54416  Sterimol/B2: 4.41724  Sterimol/B3: 6.57834
  Sterimol/B4: 6.79223  Sterimol/L: 13.8506 
 
 Surface and Volume Properties
  Accessible surface: 602.536  Positive charged surface: 364.568  Negative charged surface: 237.968  Volume: 324.5
  Hydrophobic surface: 438.996  Hydrophilic surface: 163.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.