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ENAMINE-ZINC02167222

 MMsINC code: MMs01248299
Type: Neutral
Formula: C6H5N4S3-
SMILES:   Sc1nc2nc(S)nc([S-])c2n1C
InChI:   InChI=1/C6H6N4S3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.0991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.332 g/mol  logS: -6.06843  SlogP: 1.2057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014858  Sterimol/B1: 2.38884  Sterimol/B2: 2.38918  Sterimol/B3: 3.77382
  Sterimol/B4: 5.58995  Sterimol/L: 12.0379 
 
 Surface and Volume Properties
  Accessible surface: 383.121  Positive charged surface: 157.771  Negative charged surface: 225.35  Volume: 179.625
  Hydrophobic surface: 120.222  Hydrophilic surface: 262.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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


MMs01248300
ENAMINE-ZINC02167222