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SPECS-ZINC04115570

 MMsINC code: MMs03937369
Type: Neutral
Formula: C15H16N6OS2
SMILES:   S=C(Nc1ccccc1)NNC(=O)NNC(=S)Nc1ccccc1
InChI:   InChI=1/C15H16N6OS2/c22-13(18-20-14(23)16-11-7-3-1-4-8-11)19-21-15(24)17-12-9-5-2-6-10-12/h1-10H,(H2,16,20,23)(H2,17,21,24)(H2,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.466 g/mol  logS: -5.57361  SlogP: 2.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256879  Sterimol/B1: 2.92163  Sterimol/B2: 3.04679  Sterimol/B3: 3.4142
  Sterimol/B4: 6.81297  Sterimol/L: 19.0955 
 
 Surface and Volume Properties
  Accessible surface: 617.967  Positive charged surface: 296.683  Negative charged surface: 321.284  Volume: 318.125
  Hydrophobic surface: 359.307  Hydrophilic surface: 258.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.