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PUBCHEM-ZINC06038716

 MMsINC code: MMs03508209
Type: Neutral
Formula: C22H17N5O4S3
SMILES:   s1cccc1C(=O)N\C(=C/c1cccnc1)\C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)c
c1
InChI:   InChI=1/C22H17N5O4S3/c28-20(18(13-15-3-1-9-23-14-15)26-21(29)19-4-2-11-32-19)25-16-5-7-17(8-6-16)34(30,31)27-22-24-10-12-33-22/h1-14H,(H,24,27)(H,25,28)(H,26,29)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.607 g/mol  logS: -5.54845  SlogP: 3.81  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03496  Sterimol/B1: 3.36432  Sterimol/B2: 3.6995  Sterimol/B3: 4.24169
  Sterimol/B4: 8.47428  Sterimol/L: 18.1527 
 
 Surface and Volume Properties
  Accessible surface: 737.404  Positive charged surface: 386.135  Negative charged surface: 351.268  Volume: 421.875
  Hydrophobic surface: 548.765  Hydrophilic surface: 188.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.