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CHEMDIV-ZINC05009237

 MMsINC code: MMs00978583
Type: Neutral
Formula: C17H13N3O2S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1cc(O)ccc1)cccc2
InChI:   InChI=1/C17H13N3O2S/c18-16-15(17-19-12-6-1-2-7-14(12)23-17)13(22)9-20(16)10-4-3-5-11(21)8-10/h1-8,21H,9,18H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.376 g/mol  logS: -4.04364  SlogP: 2.7185  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421451  Sterimol/B1: 3.49639  Sterimol/B2: 3.71512  Sterimol/B3: 4.45078
  Sterimol/B4: 4.56722  Sterimol/L: 17.177 
 
 Surface and Volume Properties
  Accessible surface: 540.153  Positive charged surface: 312.008  Negative charged surface: 228.146  Volume: 290
  Hydrophobic surface: 373.878  Hydrophilic surface: 166.275
 
 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.