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PUBCHEM-ZINC03254305

 MMsINC code: MMs03009737
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(Cc1ccccc1)C)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-21(11-13-7-3-2-4-8-13)16(23)12-24-17-19-20-18-22(17)14-9-5-6-10-15(14)25-18/h2-10H,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.36466  SlogP: 3.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507329  Sterimol/B1: 2.46494  Sterimol/B2: 3.44128  Sterimol/B3: 4.07604
  Sterimol/B4: 7.47989  Sterimol/L: 17.832 
 
 Surface and Volume Properties
  Accessible surface: 608.658  Positive charged surface: 319.423  Negative charged surface: 289.236  Volume: 333.875
  Hydrophobic surface: 486.403  Hydrophilic surface: 122.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.