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ENAMINE-ZINC03298840

 MMsINC code: MMs01357394
Type: Neutral
Formula: C14H10N2O2S5
SMILES:   s1c(SCC(=O)c2sccc2)nnc1SCC(=O)c1sccc1
InChI:   InChI=1/C14H10N2O2S5/c17-9(11-3-1-5-19-11)7-21-13-15-16-14(23-13)22-8-10(18)12-4-2-6-20-12/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.576 g/mol  logS: -7.77947  SlogP: 4.6111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00300493  Sterimol/B1: 2.37372  Sterimol/B2: 2.37706  Sterimol/B3: 3.51063
  Sterimol/B4: 7.22262  Sterimol/L: 20.7544 
 
 Surface and Volume Properties
  Accessible surface: 619.632  Positive charged surface: 219.089  Negative charged surface: 400.543  Volume: 324.5
  Hydrophobic surface: 431.545  Hydrophilic surface: 188.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.