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ENAMINE-ZINC05062312

 MMsINC code: MMs01580955
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccccc1C(=O)NC(CCSC)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-26-15-9-7-14(8-10-15)13-22-20(25)18(11-12-27-2)23-19(24)16-5-3-4-6-17(16)21/h3-10,18H,11-13H2,1-2H3,(H,22,25)(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -5.4498  SlogP: 3.7829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559571  Sterimol/B1: 3.2865  Sterimol/B2: 5.05891  Sterimol/B3: 5.19469
  Sterimol/B4: 6.9032  Sterimol/L: 20.2586 
 
 Surface and Volume Properties
  Accessible surface: 704.127  Positive charged surface: 408.2  Negative charged surface: 295.927  Volume: 378.25
  Hydrophobic surface: 592.423  Hydrophilic surface: 111.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.