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PUBCHEM-ZINC00325526

 MMsINC code: MMs02654726
Type: Neutral
Formula: C16H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CCC1CCCC1)CC=C
InChI:   InChI=1/C16H23N3O2S/c1-2-10-19(12-14(20)18-16-17-9-11-22-16)15(21)8-7-13-5-3-4-6-13/h2,9,11,13H,1,3-8,10,12H2,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.445 g/mol  logS: -4.30434  SlogP: 3.0666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519646  Sterimol/B1: 2.36525  Sterimol/B2: 2.75449  Sterimol/B3: 4.20287
  Sterimol/B4: 8.26037  Sterimol/L: 17.8873 
 
 Surface and Volume Properties
  Accessible surface: 594.264  Positive charged surface: 406.389  Negative charged surface: 187.876  Volume: 317.75
  Hydrophobic surface: 446.909  Hydrophilic surface: 147.355
 
 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.