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CHEMDIV-ZINC00628167

 MMsINC code: MMs00855930
Type: Neutral
Formula: C18H16N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C18H16N4OS2/c1-11-6-5-7-12(2)16(11)19-15(23)10-24-17-20-21-18-22(17)13-8-3-4-9-14(13)25-18/h3-9H,10H2,1-2H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -6.84755  SlogP: 4.07954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483376  Sterimol/B1: 2.25407  Sterimol/B2: 2.76462  Sterimol/B3: 5.27963
  Sterimol/B4: 6.80472  Sterimol/L: 17.9544 
 
 Surface and Volume Properties
  Accessible surface: 600.416  Positive charged surface: 302.636  Negative charged surface: 297.78  Volume: 331.125
  Hydrophobic surface: 482.265  Hydrophilic surface: 118.151
 
 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.