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ENAMINE-ZINC03274662

 MMsINC code: MMs01344610
Type: Neutral
Formula: C14H16N6OS2
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CSc1nc([nH]n1)N)C
InChI:   InChI=1/C14H16N6OS2/c1-6-2-3-7-8(4-6)23-12-10(7)11(21)16-9(17-12)5-22-14-18-13(15)19-20-14/h6H,2-5H2,1H3,(H,16,17,21)(H3,15,18,19,20)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.455 g/mol  logS: -6.09909  SlogP: 2.13884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105682  Sterimol/B1: 2.8053  Sterimol/B2: 3.09198  Sterimol/B3: 3.09911
  Sterimol/B4: 5.72373  Sterimol/L: 19.8375 
 
 Surface and Volume Properties
  Accessible surface: 574.161  Positive charged surface: 375.481  Negative charged surface: 198.681  Volume: 298.625
  Hydrophobic surface: 274.092  Hydrophilic surface: 300.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.