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ENAMINE-ZINC05017511

 MMsINC code: MMs01575248
Type: Neutral
Formula: C16H16N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)Nc2cc(ccc2)C)C)[nH]n1
InChI:   InChI=1/C16H16N4OS2/c1-10-5-3-6-12(9-10)17-15(21)11(2)23-16-18-14(19-20-16)13-7-4-8-22-13/h3-9,11H,1-2H3,(H,17,21)(H,18,19,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=75.9935 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: 0.0217896  Sterimol/B1: 2.96572  Sterimol/B2: 3.18727  Sterimol/B3: 3.71958
  Sterimol/B4: 7.06138  Sterimol/L: 18.8938 
 
 Surface and Volume Properties
  Accessible surface: 598.55  Positive charged surface: 317.918  Negative charged surface: 280.633  Volume: 313.375
  Hydrophobic surface: 435.161  Hydrophilic surface: 163.389
 
 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.