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ASINEX-ZINC06492306

 MMsINC code: MMs00441719
Type: Neutral
Formula: C18H20ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCc1cccnc1
InChI:   InChI=1/C18H20ClN3O3S/c19-17-7-6-15(26(24,25)22-9-2-1-3-10-22)11-16(17)18(23)21-13-14-5-4-8-20-12-14/h4-8,11-12H,1-3,9-10,13H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.895 g/mol  logS: -3.44277  SlogP: 3.106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776112  Sterimol/B1: 2.92511  Sterimol/B2: 3.48228  Sterimol/B3: 4.89167
  Sterimol/B4: 9.27622  Sterimol/L: 15.1637 
 
 Surface and Volume Properties
  Accessible surface: 632.166  Positive charged surface: 389.706  Negative charged surface: 242.46  Volume: 347.375
  Hydrophobic surface: 525.879  Hydrophilic surface: 106.287
 
 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.