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IFLAB-ZINC04033048

 MMsINC code: MMs02008191
Type: Neutral
Formula: C17H12N4OS
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C17H12N4OS/c22-16(15-6-2-9-23-15)19-13-5-1-4-12(10-13)14-11-21-8-3-7-18-17(21)20-14/h1-11H,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.376 g/mol  logS: -5.23494  SlogP: 4.0505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010113  Sterimol/B1: 2.55202  Sterimol/B2: 2.59107  Sterimol/B3: 3.10105
  Sterimol/B4: 8.84792  Sterimol/L: 17.7076 
 
 Surface and Volume Properties
  Accessible surface: 552.111  Positive charged surface: 278.095  Negative charged surface: 274.016  Volume: 289.75
  Hydrophobic surface: 424.374  Hydrophilic surface: 127.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.