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PUBCHEM-ZINC06174372

 MMsINC code: MMs03580467
Type: Neutral
Formula: C16H16N5O2S3+
SMILES:   s1c2c(nc1SCC[n+]1c3c([nH]c1SC)N(C)C(=O)NC3=O)cccc2
InChI:   InChI=1/C16H15N5O2S3/c1-20-12-11(13(22)19-14(20)23)21(15(18-12)24-2)7-8-25-16-17-9-5-3-4-6-10(9)26-16/h3-6H,7-8H2,1-2H3,(H,19,22,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.535 g/mol  logS: -6.49566  SlogP: 2.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984553  Sterimol/B1: 2.78026  Sterimol/B2: 4.32647  Sterimol/B3: 6.08317
  Sterimol/B4: 7.41038  Sterimol/L: 17.9489 
 
 Surface and Volume Properties
  Accessible surface: 632.717  Positive charged surface: 360.849  Negative charged surface: 271.868  Volume: 344.75
  Hydrophobic surface: 380.77  Hydrophilic surface: 251.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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.