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CHEMSTAR-ZINC04121949

 MMsINC code: MMs01106898
Type: Neutral
Formula: C23H20ClIN4O2S2
SMILES:   Ic1ccccc1C(=O)NC(=S)Nc1cc(Cl)c(N2CCN(CC2)C(=O)c2sccc2)cc1
InChI:   InChI=1/C23H20ClIN4O2S2/c24-17-14-15(26-23(32)27-21(30)16-4-1-2-5-18(16)25)7-8-19(17)28-9-11-29(12-10-28)22(31)20-6-3-13-33-20/h1-8,13-14H,9-12H2,(H2,26,27,30,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=272.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.928 g/mol  logS: -8.26157  SlogP: 5.0953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362181  Sterimol/B1: 3.39675  Sterimol/B2: 4.50432  Sterimol/B3: 5.03458
  Sterimol/B4: 6.68138  Sterimol/L: 23.8998 
 
 Surface and Volume Properties
  Accessible surface: 774.856  Positive charged surface: 365.001  Negative charged surface: 409.855  Volume: 454.875
  Hydrophobic surface: 634.811  Hydrophilic surface: 140.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.