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ENAMINE-ZINC03522517

MMsINC code: MMs01489795

Type: Neutral
Formula: C18H25N3O2S
SMILES:   S(CC(=O)NC(CCC)C)C1=Nc2c(cccc2)C(=O)N1C(C)C
InChI:   InChI=1/C18H25N3O2S/c1-5-8-13(4)19-16(22)11-24-18-20-15-10-7-6-9-14(15)17(23)21(18)12(2)3/h6-7,9-10,12-13H,5,8,11H2,1-4H3,(H,19,22)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -5.3317  SlogP: 3.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706885  Sterimol/B1: 2.51503  Sterimol/B2: 5.05969  Sterimol/B3: 5.78891
  Sterimol/B4: 6.99758  Sterimol/L: 16.671 
 
 Surface and Volume Properties
  Accessible surface: 638.056  Positive charged surface: 422.095  Negative charged surface: 215.961  Volume: 344.625
  Hydrophobic surface: 467.95  Hydrophilic surface: 170.106
 
 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.