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NCID-ZINC01864675

 MMsINC code: MMs02374768
Type: Neutral
Formula: C22H15N3O2S
SMILES:   s1ccnc1N1C(=N\C(=C/C(=O)\C=C\c2ccccc2)\C1=O)c1ccccc1
InChI:   InChI=1/C22H15N3O2S/c26-18(12-11-16-7-3-1-4-8-16)15-19-21(27)25(22-23-13-14-28-22)20(24-19)17-9-5-2-6-10-17/h1-15H/b12-11+,19-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.447 g/mol  logS: -6.52761  SlogP: 4.1029  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0138337  Sterimol/B1: 3.19587  Sterimol/B2: 3.22589  Sterimol/B3: 5.68573
  Sterimol/B4: 5.71786  Sterimol/L: 19.8365 
 
 Surface and Volume Properties
  Accessible surface: 652.065  Positive charged surface: 348.636  Negative charged surface: 303.428  Volume: 356.75
  Hydrophobic surface: 553.907  Hydrophilic surface: 98.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.