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CHEMDIV-ZINC02976670

 MMsINC code: MMs00900386
Type: Neutral
Formula: C23H21Cl2N3O3S
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1
InChI:   InChI=1/C23H21Cl2N3O3S/c24-17-6-11-20(21(25)14-17)23(29)27-18-7-9-19(10-8-18)32(30,31)28-13-2-1-5-22(28)16-4-3-12-26-15-16/h3-4,6-12,14-15,22H,1-2,5,13H2,(H,27,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.411 g/mol  logS: -6.00092  SlogP: 5.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482221  Sterimol/B1: 3.06743  Sterimol/B2: 3.60025  Sterimol/B3: 4.58041
  Sterimol/B4: 8.51439  Sterimol/L: 19.9316 
 
 Surface and Volume Properties
  Accessible surface: 690.635  Positive charged surface: 363.407  Negative charged surface: 327.228  Volume: 414.875
  Hydrophobic surface: 611.97  Hydrophilic surface: 78.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.