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CHEMSTAR-ZINC00724990

 MMsINC code: MMs01076367
Type: Neutral
Formula: C23H22ClN3O2S2
SMILES:   Clc1ccc(SCC(=O)Nc2ccc(N3CCN(CC3)C(=O)c3sccc3)cc2)cc1
InChI:   InChI=1/C23H22ClN3O2S2/c24-17-3-9-20(10-4-17)31-16-22(28)25-18-5-7-19(8-6-18)26-11-13-27(14-12-26)23(29)21-2-1-15-30-21/h1-10,15H,11-14,16H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.033 g/mol  logS: -6.8544  SlogP: 5.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304264  Sterimol/B1: 2.36403  Sterimol/B2: 3.3864  Sterimol/B3: 5.36167
  Sterimol/B4: 6.09808  Sterimol/L: 24.604 
 
 Surface and Volume Properties
  Accessible surface: 753.187  Positive charged surface: 387.205  Negative charged surface: 365.982  Volume: 420.375
  Hydrophobic surface: 630.809  Hydrophilic surface: 122.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.