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PUBCHEM-ZINC06348673

 MMsINC code: MMs03679153
Type: Neutral
Formula: C22H22ClN3O3S2
SMILES:   Clc1cc(C)c(N(S(=O)(=O)c2ccccc2)CC(=O)NCCSc2ncccc2)cc1
InChI:   InChI=1/C22H22ClN3O3S2/c1-17-15-18(23)10-11-20(17)26(31(28,29)19-7-3-2-4-8-19)16-21(27)24-13-14-30-22-9-5-6-12-25-22/h2-12,15H,13-14,16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.021 g/mol  logS: -6.05849  SlogP: 4.14722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559613  Sterimol/B1: 2.38285  Sterimol/B2: 5.88517  Sterimol/B3: 6.35242
  Sterimol/B4: 7.24199  Sterimol/L: 20.5168 
 
 Surface and Volume Properties
  Accessible surface: 729.344  Positive charged surface: 394.765  Negative charged surface: 334.579  Volume: 421.375
  Hydrophobic surface: 601.294  Hydrophilic surface: 128.05
 
 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.