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PUBCHEM-ZINC05159455

 MMsINC code: MMs03215281
Type: Neutral
Formula: C12H17N4OS3+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)-c1nc(sc1)N)(C)C
InChI:   InChI=1/C12H16N4OS3/c1-20(2)5-3-4-14-10(17)8-6-18-11(15-8)9-7-19-12(13)16-9/h6-7H,3-5H2,1-2H3,(H2-,13,14,16,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.493 g/mol  logS: -3.46354  SlogP: 1.8466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250639  Sterimol/B1: 2.25599  Sterimol/B2: 3.84678  Sterimol/B3: 4.00006
  Sterimol/B4: 7.69278  Sterimol/L: 17.4348 
 
 Surface and Volume Properties
  Accessible surface: 590.34  Positive charged surface: 356.851  Negative charged surface: 233.489  Volume: 292.5
  Hydrophobic surface: 360.85  Hydrophilic surface: 229.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.