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ENAMINE-ZINC03454159

MMsINC code: MMs01452878

Type: Neutral
Formula: C14H15N7OS
SMILES:   S(CC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1nc([nH]n1)N
InChI:   InChI=1/C14H15N7OS/c1-9-7-11(21(20-9)10-5-3-2-4-6-10)16-12(22)8-23-14-17-13(15)18-19-14/h2-7H,8H2,1H3,(H,16,22)(H3,15,17,18,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.388 g/mol  logS: -4.70413  SlogP: 1.61182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152355  Sterimol/B1: 2.20676  Sterimol/B2: 2.70172  Sterimol/B3: 2.84894
  Sterimol/B4: 10.1699  Sterimol/L: 17.0993 
 
 Surface and Volume Properties
  Accessible surface: 584  Positive charged surface: 342.099  Negative charged surface: 241.9  Volume: 293.125
  Hydrophobic surface: 338.134  Hydrophilic surface: 245.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.