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PUBCHEM-ZINC00424662

 MMsINC code: MMs02681619
Type: Neutral
Formula: C15H12N4OS2
SMILES:   s1c2c(NC(=S)N(CCc3[nH]cnc3)C2=O)c2c1cccc2
InChI:   InChI=1/C15H12N4OS2/c20-14-13-12(10-3-1-2-4-11(10)22-13)18-15(21)19(14)6-5-9-7-16-8-17-9/h1-4,7-8H,5-6H2,(H,16,17)(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.42 g/mol  logS: -5.30673  SlogP: 3.01967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171361  Sterimol/B1: 2.38914  Sterimol/B2: 3.18455  Sterimol/B3: 4.00185
  Sterimol/B4: 5.46099  Sterimol/L: 17.5877 
 
 Surface and Volume Properties
  Accessible surface: 533.046  Positive charged surface: 298.262  Negative charged surface: 229.249  Volume: 283.375
  Hydrophobic surface: 378.63  Hydrophilic surface: 154.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02681620
PUBCHEM-ZINC00424662