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CHEMSTAR-ZINC04121943

 MMsINC code: MMs01106892
Type: Neutral
Formula: C23H21Cl2N3O2S2
SMILES:   Clc1cc(NC(=O)CSc2ccc(Cl)cc2)ccc1N1CCN(CC1)C(=O)c1sccc1
InChI:   InChI=1/C23H21Cl2N3O2S2/c24-16-3-6-18(7-4-16)32-15-22(29)26-17-5-8-20(19(25)14-17)27-9-11-28(12-10-27)23(30)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.478 g/mol  logS: -7.58869  SlogP: 5.7481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345841  Sterimol/B1: 2.95357  Sterimol/B2: 2.99123  Sterimol/B3: 5.82994
  Sterimol/B4: 7.16832  Sterimol/L: 25.345 
 
 Surface and Volume Properties
  Accessible surface: 770.807  Positive charged surface: 371.284  Negative charged surface: 399.523  Volume: 436.375
  Hydrophobic surface: 648.552  Hydrophilic surface: 122.255
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.