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ENAMINE-ZINC05017233

 MMsINC code: MMs01575112
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)Nc2ccc(cc2)C)C)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-10-5-7-12(8-6-10)17-15(21)11(2)23-16-18-14(19-20-16)13-4-3-9-22-13/h3-9,11H,1-2H3,(H,17,21)(H,18,19,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.463 g/mol  logS: -6.71229  SlogP: 3.96092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03009  Sterimol/B1: 3.14475  Sterimol/B2: 3.52301  Sterimol/B3: 4.61657
  Sterimol/B4: 5.25836  Sterimol/L: 19.6378 
 
 Surface and Volume Properties
  Accessible surface: 603.906  Positive charged surface: 323.858  Negative charged surface: 280.048  Volume: 312
  Hydrophobic surface: 438.684  Hydrophilic surface: 165.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.