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ASINEX-ZINC01378570

 MMsINC code: MMs00251693
Type: Neutral
Formula: C20H25ClN2O3S
SMILES:   Clc1ccccc1CN(C(=O)C1CC(SC1)=O)CC(=O)NC1CCCCC1
InChI:   InChI=1/C20H25ClN2O3S/c21-17-9-5-4-6-14(17)11-23(20(26)15-10-19(25)27-13-15)12-18(24)22-16-7-2-1-3-8-16/h4-6,9,15-16H,1-3,7-8,10-13H2,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.95 g/mol  logS: -4.96945  SlogP: 3.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668729  Sterimol/B1: 2.46944  Sterimol/B2: 3.23564  Sterimol/B3: 3.82347
  Sterimol/B4: 10.59  Sterimol/L: 15.9196 
 
 Surface and Volume Properties
  Accessible surface: 641.201  Positive charged surface: 383.952  Negative charged surface: 257.25  Volume: 374.125
  Hydrophobic surface: 485.693  Hydrophilic surface: 155.508
 
 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.