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ASINEX-ZINC00789458

MMsINC code: MMs00164412

Type: Neutral
Formula: C18H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)C(=O)NCc2cccnc2)cc1
InChI:   InChI=1/C18H20ClN3O3S/c19-16-3-5-17(6-4-16)26(24,25)22-10-7-15(8-11-22)18(23)21-13-14-2-1-9-20-12-14/h1-6,9,12,15H,7-8,10-11,13H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.895 g/mol  logS: -3.02392  SlogP: 2.7185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561221  Sterimol/B1: 2.65365  Sterimol/B2: 3.40073  Sterimol/B3: 5.55137
  Sterimol/B4: 5.79359  Sterimol/L: 19.3995 
 
 Surface and Volume Properties
  Accessible surface: 635.647  Positive charged surface: 369.692  Negative charged surface: 265.955  Volume: 349.375
  Hydrophobic surface: 525.269  Hydrophilic surface: 110.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.