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ENAMINE-ZINC05017302

 MMsINC code: MMs01575132
Type: Neutral
Formula: C12H13N5OS2
SMILES:   s1cccc1-c1nc(SCC(=O)N(CCC#N)C)[nH]n1
InChI:   InChI=1/C12H13N5OS2/c1-17(6-3-5-13)10(18)8-20-12-14-11(15-16-12)9-4-2-7-19-9/h2,4,7H,3,6,8H2,1H3,(H,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.402 g/mol  logS: -4.2406  SlogP: 1.99738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217577  Sterimol/B1: 2.50592  Sterimol/B2: 3.23061  Sterimol/B3: 3.33124
  Sterimol/B4: 6.86203  Sterimol/L: 18.6255 
 
 Surface and Volume Properties
  Accessible surface: 551.615  Positive charged surface: 318.924  Negative charged surface: 232.692  Volume: 272.5
  Hydrophobic surface: 324.057  Hydrophilic surface: 227.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.