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PUBCHEM-ZINC06348647

 MMsINC code: MMs03679135
Type: Neutral
Formula: C23H24ClN3O3S2
SMILES:   Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCCSc2ncccc2)c(cc1)C
InChI:   InChI=1/C23H24ClN3O3S2/c1-17-6-10-20(11-7-17)32(29,30)27(21-15-19(24)9-8-18(21)2)16-22(28)25-13-14-31-23-5-3-4-12-26-23/h3-12,15H,13-14,16H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.048 g/mol  logS: -6.53241  SlogP: 4.45564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487734  Sterimol/B1: 2.25461  Sterimol/B2: 3.4918  Sterimol/B3: 4.77841
  Sterimol/B4: 10.9784  Sterimol/L: 21.3701 
 
 Surface and Volume Properties
  Accessible surface: 761.381  Positive charged surface: 423.983  Negative charged surface: 337.398  Volume: 440.625
  Hydrophobic surface: 631.317  Hydrophilic surface: 130.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.