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ENAMINE-ZINC03428621

 MMsINC code: MMs01436123
Type: Neutral
Formula: C20H17N5OS
SMILES:   S(CC(=O)c1[nH]ccc1)c1nnc(n1-c1ccccc1C)-c1ccncc1
InChI:   InChI=1/C20H17N5OS/c1-14-5-2-3-7-17(14)25-19(15-8-11-21-12-9-15)23-24-20(25)27-13-18(26)16-6-4-10-22-16/h2-12,22H,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.456 g/mol  logS: -5.60777  SlogP: 3.94082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644198  Sterimol/B1: 2.22775  Sterimol/B2: 4.84921  Sterimol/B3: 6.17545
  Sterimol/B4: 6.83164  Sterimol/L: 17.8761 
 
 Surface and Volume Properties
  Accessible surface: 624.484  Positive charged surface: 358.652  Negative charged surface: 265.833  Volume: 349.125
  Hydrophobic surface: 464.213  Hydrophilic surface: 160.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.