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ASINEX-ZINC01367882

 MMsINC code: MMs00249721
Type: Neutral
Formula: C20H21ClN2O3S
SMILES:   Clc1nc2c(cc1CN(Cc1sccc1)C(=O)COC)cc(OCC)cc2
InChI:   InChI=1/C20H21ClN2O3S/c1-3-26-16-6-7-18-14(10-16)9-15(20(21)22-18)11-23(19(24)13-25-2)12-17-5-4-8-27-17/h4-10H,3,11-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.918 g/mol  logS: -5.15391  SlogP: 5.0564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846246  Sterimol/B1: 2.64949  Sterimol/B2: 4.33199  Sterimol/B3: 5.40652
  Sterimol/B4: 8.24643  Sterimol/L: 18.1662 
 
 Surface and Volume Properties
  Accessible surface: 673.083  Positive charged surface: 376.745  Negative charged surface: 291.342  Volume: 368.75
  Hydrophobic surface: 567.907  Hydrophilic surface: 105.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.