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ENAMINE-ZINC05101441

 MMsINC code: MMs01585432
Type: Neutral
Formula: C8H11N3O2S2
SMILES:   s1cc(nc1SCC(=O)NC(=O)NC)C
InChI:   InChI=1/C8H11N3O2S2/c1-5-3-14-8(10-5)15-4-6(12)11-7(13)9-2/h3H,4H2,1-2H3,(H2,9,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.327 g/mol  logS: -2.59214  SlogP: 0.99922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00894919  Sterimol/B1: 2.37707  Sterimol/B2: 2.51219  Sterimol/B3: 3.043
  Sterimol/B4: 4.05595  Sterimol/L: 16.7903 
 
 Surface and Volume Properties
  Accessible surface: 462.254  Positive charged surface: 282.08  Negative charged surface: 180.175  Volume: 209.75
  Hydrophobic surface: 285.403  Hydrophilic surface: 176.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.