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PUBCHEM-ZINC04732062

 MMsINC code: MMs03163829
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CCCCC
InChI:   InChI=1/C18H23N3O2S/c1-3-4-5-11-21(13-16(22)20-18-19-10-12-24-18)17(23)15-8-6-14(2)7-9-15/h6-10,12H,3-5,11,13H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.92616  SlogP: 3.72262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056375  Sterimol/B1: 2.98531  Sterimol/B2: 3.74009  Sterimol/B3: 6.36217
  Sterimol/B4: 7.21754  Sterimol/L: 16.284 
 
 Surface and Volume Properties
  Accessible surface: 630.873  Positive charged surface: 406.023  Negative charged surface: 224.85  Volume: 337.25
  Hydrophobic surface: 516.457  Hydrophilic surface: 114.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.