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ENAMINE-ZINC05017465

 MMsINC code: MMs01575224
Type: Neutral
Formula: C13H16N4OS2
SMILES:   s1cccc1-c1nc(SC(C(=O)N2CCCC2)C)[nH]n1
InChI:   InChI=1/C13H16N4OS2/c1-9(12(18)17-6-2-3-7-17)20-13-14-11(15-16-13)10-5-4-8-19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.43 g/mol  logS: -4.8609  SlogP: 2.6362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394334  Sterimol/B1: 2.26695  Sterimol/B2: 4.45658  Sterimol/B3: 4.61522
  Sterimol/B4: 5.77572  Sterimol/L: 16.2054 
 
 Surface and Volume Properties
  Accessible surface: 536.699  Positive charged surface: 320.187  Negative charged surface: 216.512  Volume: 279.75
  Hydrophobic surface: 376.57  Hydrophilic surface: 160.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.