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ENAMINE-ZINC05017161

 MMsINC code: MMs01575080
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SCC(=O)Nc2cc(ccc2)CC)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-2-11-5-3-6-12(9-11)17-14(21)10-23-16-18-15(19-20-16)13-7-4-8-22-13/h3-9H,2,10H2,1H3,(H,17,21)(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.9003  SlogP: 3.82637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143219  Sterimol/B1: 2.61717  Sterimol/B2: 3.19407  Sterimol/B3: 3.42559
  Sterimol/B4: 7.1973  Sterimol/L: 19.0211 
 
 Surface and Volume Properties
  Accessible surface: 615.377  Positive charged surface: 342.105  Negative charged surface: 273.272  Volume: 314
  Hydrophobic surface: 430.776  Hydrophilic surface: 184.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.