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ENAMINE-ZINC05937397

 MMsINC code: MMs01646395
Type: Neutral
Formula: C14H15N3OS2
SMILES:   s1cccc1-c1c2c(sc1)nc(nc2NCCOC)C
InChI:   InChI=1/C14H15N3OS2/c1-9-16-13(15-5-6-18-2)12-10(8-20-14(12)17-9)11-4-3-7-19-11/h3-4,7-8H,5-6H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.426 g/mol  logS: -4.84425  SlogP: 3.78652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638626  Sterimol/B1: 2.99498  Sterimol/B2: 3.19332  Sterimol/B3: 3.9903
  Sterimol/B4: 7.61358  Sterimol/L: 12.8472 
 
 Surface and Volume Properties
  Accessible surface: 511.749  Positive charged surface: 318.334  Negative charged surface: 188.739  Volume: 277.5
  Hydrophobic surface: 453.459  Hydrophilic surface: 58.29
 
 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.