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ENAMINE-ZINC03515849

 MMsINC code: MMs01486004
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(C(C(=O)NC1CCCC1)C)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H19N3O2S/c1-11(14(20)17-13-9-5-6-10-13)22-16-19-18-15(21-16)12-7-3-2-4-8-12/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,17,20)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.43075  SlogP: 3.276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032513  Sterimol/B1: 2.39558  Sterimol/B2: 2.97536  Sterimol/B3: 4.40669
  Sterimol/B4: 5.0525  Sterimol/L: 19.7328 
 
 Surface and Volume Properties
  Accessible surface: 576.611  Positive charged surface: 339.526  Negative charged surface: 237.084  Volume: 297.625
  Hydrophobic surface: 428.264  Hydrophilic surface: 148.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.