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ASINEX-ZINC01368164

 MMsINC code: MMs00249827
Type: Neutral
Formula: C21H22ClN3O3S
SMILES:   Clc1cc(S(=O)(=O)N2CCC(CC2)c2onc(n2)-c2ccc(cc2)C)ccc1C
InChI:   InChI=1/C21H22ClN3O3S/c1-14-3-6-16(7-4-14)20-23-21(28-24-20)17-9-11-25(12-10-17)29(26,27)18-8-5-15(2)19(22)13-18/h3-8,13,17H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.944 g/mol  logS: -6.72228  SlogP: 4.57514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544255  Sterimol/B1: 3.67724  Sterimol/B2: 4.68088  Sterimol/B3: 4.94109
  Sterimol/B4: 5.86016  Sterimol/L: 18.6281 
 
 Surface and Volume Properties
  Accessible surface: 688.59  Positive charged surface: 366.25  Negative charged surface: 322.34  Volume: 386.75
  Hydrophobic surface: 584.867  Hydrophilic surface: 103.723
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.