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CHEMDIV-ZINC00429600

 MMsINC code: MMs00853397
Type: Neutral
Formula: C17H11N3O2S
SMILES:   s1c2c(cc1C(=O)Nc1cccnc1)c(O)nc1c2cccc1
InChI:   InChI=1/C17H11N3O2S/c21-16-12-8-14(17(22)19-10-4-3-7-18-9-10)23-15(12)11-5-1-2-6-13(11)20-16/h1-9H,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.36 g/mol  logS: -4.28793  SlogP: 3.8024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00876916  Sterimol/B1: 2.49908  Sterimol/B2: 2.5261  Sterimol/B3: 2.86251
  Sterimol/B4: 7.4847  Sterimol/L: 17.8991 
 
 Surface and Volume Properties
  Accessible surface: 535.88  Positive charged surface: 299.436  Negative charged surface: 225.373  Volume: 283.625
  Hydrophobic surface: 398.512  Hydrophilic surface: 137.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.