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COMGENEX-ZINC05074259

 MMsINC code: MMs01173046
Type: Neutral
Formula: C21H23ClN2O3S
SMILES:   Clc1ccccc1C1SCC(N1C(=O)COC)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H23ClN2O3S/c1-27-13-19(25)24-18(14-28-21(24)16-9-5-6-10-17(16)22)20(26)23-12-11-15-7-3-2-4-8-15/h2-10,18,21H,11-14H2,1H3,(H,23,26)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.945 g/mol  logS: -5.32534  SlogP: 3.38337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754302  Sterimol/B1: 2.49098  Sterimol/B2: 3.35615  Sterimol/B3: 5.5707
  Sterimol/B4: 9.15942  Sterimol/L: 19.0632 
 
 Surface and Volume Properties
  Accessible surface: 680.784  Positive charged surface: 401.222  Negative charged surface: 279.562  Volume: 385.125
  Hydrophobic surface: 582.904  Hydrophilic surface: 97.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.