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ASINEX-ZINC01363681

 MMsINC code: MMs00247681
Type: Neutral
Formula: C20H20ClN3O3S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C)C1
InChI:   InChI=1/C20H20ClN3O3S/c1-14-4-10-18(11-5-14)28(25,26)24-12-2-3-16(13-24)20-22-19(23-27-20)15-6-8-17(21)9-7-15/h4-11,16H,2-3,12-13H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.917 g/mol  logS: -6.56181  SlogP: 4.26672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561796  Sterimol/B1: 2.36015  Sterimol/B2: 2.89556  Sterimol/B3: 4.99092
  Sterimol/B4: 8.56591  Sterimol/L: 20.4418 
 
 Surface and Volume Properties
  Accessible surface: 672.144  Positive charged surface: 339.978  Negative charged surface: 332.166  Volume: 366.375
  Hydrophobic surface: 573.407  Hydrophilic surface: 98.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.