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ASINEX-ZINC00803365

 MMsINC code: MMs00171355
Type: Neutral
Formula: C21H20ClN3O4S
SMILES:   Clc1cc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2ccncc2)ccc1OC
InChI:   InChI=1/C21H20ClN3O4S/c1-29-20-8-7-17(13-19(20)22)25(30(27,28)18-5-3-2-4-6-18)15-21(26)24-14-16-9-11-23-12-10-16/h2-13H,14-15H2,1H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.927 g/mol  logS: -4.5893  SlogP: 3.5217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863625  Sterimol/B1: 2.33133  Sterimol/B2: 4.03343  Sterimol/B3: 5.37428
  Sterimol/B4: 12.1717  Sterimol/L: 16.592 
 
 Surface and Volume Properties
  Accessible surface: 706.169  Positive charged surface: 428.762  Negative charged surface: 277.407  Volume: 393.25
  Hydrophobic surface: 596.791  Hydrophilic surface: 109.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.