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PUBCHEM-ZINC04210475

 MMsINC code: MMs03100869
Type: Neutral
Formula: C22H16ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)NCC(=O)N\N=C\c1c3c(ccc1)cccc3)cccc2
InChI:   InChI=1/C22H16ClN3O2S/c23-20-17-10-3-4-11-18(17)29-21(20)22(28)24-13-19(27)26-25-12-15-8-5-7-14-6-1-2-9-16(14)15/h1-12H,13H2,(H,24,28)(H,26,27)/b25-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.908 g/mol  logS: -7.97624  SlogP: 4.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0013939  Sterimol/B1: 2.33787  Sterimol/B2: 2.41052  Sterimol/B3: 2.56396
  Sterimol/B4: 8.10743  Sterimol/L: 21.404 
 
 Surface and Volume Properties
  Accessible surface: 686.364  Positive charged surface: 332.108  Negative charged surface: 337.519  Volume: 374.375
  Hydrophobic surface: 570.773  Hydrophilic surface: 115.591
 
 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: 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.