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IFLAB-ZINC02715854

 MMsINC code: MMs02000638
Type: Neutral
Formula: C21H21ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)c2cnc3c(cc(OC)c(OC)c3)c2N2CCCC2)cc1
InChI:   InChI=1/C21H21ClN2O4S/c1-27-18-11-16-17(12-19(18)28-2)23-13-20(21(16)24-9-3-4-10-24)29(25,26)15-7-5-14(22)6-8-15/h5-8,11-13H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.928 g/mol  logS: -5.25281  SlogP: 4.3384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1465  Sterimol/B1: 2.38849  Sterimol/B2: 4.50816  Sterimol/B3: 5.17442
  Sterimol/B4: 8.14117  Sterimol/L: 16.2422 
 
 Surface and Volume Properties
  Accessible surface: 603.393  Positive charged surface: 375.534  Negative charged surface: 225.894  Volume: 373.5
  Hydrophobic surface: 501.983  Hydrophilic surface: 101.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.