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ENAMINE-ZINC03463072

 MMsINC code: MMs01458223
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2c(nc1CN1C(=O)C3(NC1=O)CCCCCCC3)cccc2
InChI:   InChI=1/C18H21N3O2S/c22-16-18(10-6-2-1-3-7-11-18)20-17(23)21(16)12-15-19-13-8-4-5-9-14(13)24-15/h4-5,8-9H,1-3,6-7,10-12H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.8209  SlogP: 4.0976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111679  Sterimol/B1: 3.02918  Sterimol/B2: 3.59881  Sterimol/B3: 4.66674
  Sterimol/B4: 5.83498  Sterimol/L: 15.5617 
 
 Surface and Volume Properties
  Accessible surface: 561.51  Positive charged surface: 345.602  Negative charged surface: 215.909  Volume: 317.625
  Hydrophobic surface: 459.346  Hydrophilic surface: 102.164
 
 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.