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IBS-ZINC05461367

 MMsINC code: MMs01950734
Type: Neutral
Formula: C20H22ClN3O2S
SMILES:   ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N2CC(CC(C2)C)C)ccc1
InChI:   InChI=1/C20H22ClN3O2S/c1-14-8-15(2)11-24(10-14)27(25,26)18-5-3-4-16(9-18)19-13-23-12-17(21)6-7-20(23)22-19/h3-7,9,12-15H,8,10-11H2,1-2H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.934 g/mol  logS: -4.91298  SlogP: 4.3896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102797  Sterimol/B1: 2.54719  Sterimol/B2: 4.80398  Sterimol/B3: 5.40997
  Sterimol/B4: 6.63296  Sterimol/L: 18.1587 
 
 Surface and Volume Properties
  Accessible surface: 622.438  Positive charged surface: 335.137  Negative charged surface: 287.3  Volume: 368.125
  Hydrophobic surface: 509.066  Hydrophilic surface: 113.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.