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ENAMINE-ZINC02141319

 MMsINC code: MMs01248151
Type: Neutral
Formula: C9H12N2O2S3
SMILES:   s1c(cnc1NC(=O)CSC(=S)OCC)C
InChI:   InChI=1/C9H12N2O2S3/c1-3-13-9(14)15-5-7(12)11-8-10-4-6(2)16-8/h4H,3,5H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.33 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.405 g/mol  logS: -4.40823  SlogP: 2.44462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00914661  Sterimol/B1: 2.3754  Sterimol/B2: 2.51191  Sterimol/B3: 2.87204
  Sterimol/B4: 4.8626  Sterimol/L: 18.3314 
 
 Surface and Volume Properties
  Accessible surface: 502.684  Positive charged surface: 284.159  Negative charged surface: 218.525  Volume: 236.875
  Hydrophobic surface: 306.147  Hydrophilic surface: 196.537
 
 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.