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CHEMDIV-ZINC00128060

 MMsINC code: MMs00834114
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1c2c(nc1SCC(=O)N1CCOCC1)cccc2
InChI:   InChI=1/C13H14N2O2S2/c16-12(15-5-7-17-8-6-15)9-18-13-14-10-3-1-2-4-11(10)19-13/h1-4H,5-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -4.05119  SlogP: 2.2472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208705  Sterimol/B1: 2.90619  Sterimol/B2: 3.22986  Sterimol/B3: 4.07295
  Sterimol/B4: 4.46904  Sterimol/L: 16.9828 
 
 Surface and Volume Properties
  Accessible surface: 511.191  Positive charged surface: 314.671  Negative charged surface: 196.52  Volume: 260.75
  Hydrophobic surface: 393.577  Hydrophilic surface: 117.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.