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PUBCHEM-ZINC04457578

 MMsINC code: MMs03122039
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)Cc1ccccc1)CCC(C)C
InChI:   InChI=1/C18H23N3O2S/c1-14(2)8-10-21(13-16(22)20-18-19-9-11-24-18)17(23)12-15-6-4-3-5-7-15/h3-7,9,11,14H,8,10,12-13H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.51371  SlogP: 3.19897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116852  Sterimol/B1: 2.31566  Sterimol/B2: 3.23396  Sterimol/B3: 4.12072
  Sterimol/B4: 11.8014  Sterimol/L: 15.5838 
 
 Surface and Volume Properties
  Accessible surface: 628.842  Positive charged surface: 397.438  Negative charged surface: 231.403  Volume: 339
  Hydrophobic surface: 497.25  Hydrophilic surface: 131.592
 
 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.