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PUBCHEM-ZINC04464453

 MMsINC code: MMs03122829
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S\1C=2N(N/C/1=C\C)C(=N)\C(=C\c1oc(cc1)-c1ccccc1)\C(=O)N=2
InChI:   InChI=1/C18H14N4O2S/c1-2-15-21-22-16(19)13(17(23)20-18(22)25-15)10-12-8-9-14(24-12)11-6-4-3-5-7-11/h2-10,19,21H,1H3/b13-10+,15-2+,19-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -6.23912  SlogP: 3.61817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218263  Sterimol/B1: 2.45185  Sterimol/B2: 2.59163  Sterimol/B3: 3.37251
  Sterimol/B4: 9.97385  Sterimol/L: 14.433 
 
 Surface and Volume Properties
  Accessible surface: 560.062  Positive charged surface: 273.488  Negative charged surface: 286.574  Volume: 314.5
  Hydrophobic surface: 374.163  Hydrophilic surface: 185.899
 
 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.