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PUBCHEM-ZINC05926258

 MMsINC code: MMs03446779
Type: Neutral
Formula: C19H23N5O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(OC)cc1)c1nc(nc(c1)C)N1CCCC1
InChI:   InChI=1/C19H23N5O2S/c1-14-11-18(22-19(21-14)24-9-3-4-10-24)27-13-17(25)23-20-12-15-5-7-16(26-2)8-6-15/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,23,25)/b20-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.492 g/mol  logS: -5.24541  SlogP: 2.63622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108476  Sterimol/B1: 2.30469  Sterimol/B2: 3.0739  Sterimol/B3: 3.18606
  Sterimol/B4: 8.78207  Sterimol/L: 21.4447 
 
 Surface and Volume Properties
  Accessible surface: 699.692  Positive charged surface: 489.349  Negative charged surface: 210.343  Volume: 367.25
  Hydrophobic surface: 530.32  Hydrophilic surface: 169.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.