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NCID-ZINC01684316

 MMsINC code: MMs02317772
Type: Neutral
Formula: C20H15N3OS
SMILES:   s1c2c(nc1N(NC(=O)c1ccccc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H15N3OS/c24-19(15-9-3-1-4-10-15)22-23(16-11-5-2-6-12-16)20-21-17-13-7-8-14-18(17)25-20/h1-14H,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -6.23845  SlogP: 4.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925901  Sterimol/B1: 3.36311  Sterimol/B2: 3.51098  Sterimol/B3: 3.89022
  Sterimol/B4: 9.90156  Sterimol/L: 15.8518 
 
 Surface and Volume Properties
  Accessible surface: 596.543  Positive charged surface: 314.34  Negative charged surface: 282.203  Volume: 326.375
  Hydrophobic surface: 541.93  Hydrophilic surface: 54.613
 
 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: 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.