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ENAMINE-ZINC03405315

 MMsINC code: MMs01422363
Type: Neutral
Formula: C13H17N3OS2
SMILES:   s1cc(nc1C)CC(=O)Nc1scc(n1)C(C)(C)C
InChI:   InChI=1/C13H17N3OS2/c1-8-14-9(6-18-8)5-11(17)16-12-15-10(7-19-12)13(2,3)4/h6-7H,5H2,1-4H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.431 g/mol  logS: -2.82125  SlogP: 3.38669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459389  Sterimol/B1: 2.23312  Sterimol/B2: 3.22818  Sterimol/B3: 3.9381
  Sterimol/B4: 6.10989  Sterimol/L: 16.294 
 
 Surface and Volume Properties
  Accessible surface: 537.361  Positive charged surface: 319.838  Negative charged surface: 217.523  Volume: 274.5
  Hydrophobic surface: 417.603  Hydrophilic surface: 119.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.