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PUBCHEM-ZINC04373393

 MMsINC code: MMs03117373
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C19H25N3O2S/c1-4-14(3)22(13-17(23)21-19-20-11-12-25-19)18(24)16(5-2)15-9-7-6-8-10-15/h6-12,14,16H,4-5,13H2,1-3H3,(H,20,21,23)/t14-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.52747  SlogP: 3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137372  Sterimol/B1: 2.48706  Sterimol/B2: 3.00959  Sterimol/B3: 4.9824
  Sterimol/B4: 10.1934  Sterimol/L: 15.717 
 
 Surface and Volume Properties
  Accessible surface: 611.583  Positive charged surface: 381.603  Negative charged surface: 229.98  Volume: 352.25
  Hydrophobic surface: 481.153  Hydrophilic surface: 130.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.