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KEYORGANICS-ZINC04105193

 MMsINC code: MMs02122999
Type: Neutral
Formula: C18H20ClFN2O4S
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(=O)NC(CCSC)C(OCC)=O
InChI:   InChI=1/C18H20ClFN2O4S/c1-4-25-18(24)13(8-9-27-3)21-17(23)14-10(2)26-22-16(14)15-11(19)6-5-7-12(15)20/h5-7,13H,4,8-9H2,1-3H3,(H,21,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.885 g/mol  logS: -5.84423  SlogP: 3.85712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150997  Sterimol/B1: 2.07537  Sterimol/B2: 2.87702  Sterimol/B3: 5.42368
  Sterimol/B4: 11.5266  Sterimol/L: 15.6696 
 
 Surface and Volume Properties
  Accessible surface: 655.514  Positive charged surface: 345.958  Negative charged surface: 309.556  Volume: 363.625
  Hydrophobic surface: 527.833  Hydrophilic surface: 127.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.