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PUBCHEM-ZINC06145476

 MMsINC code: MMs03562663
Type: Neutral
Formula: C19H25N3O4S
SMILES:   s1cc(nc1C1CCN(CC1)C(OCC#C)=O)C(=O)N1CCCC1COC
InChI:   InChI=1/C19H25N3O4S/c1-3-11-26-19(24)21-9-6-14(7-10-21)17-20-16(13-27-17)18(23)22-8-4-5-15(22)12-25-2/h1,13-15H,4-12H2,2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -2.49843  SlogP: 2.34331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641244  Sterimol/B1: 2.25881  Sterimol/B2: 3.85837  Sterimol/B3: 4.52573
  Sterimol/B4: 7.45186  Sterimol/L: 19.8263 
 
 Surface and Volume Properties
  Accessible surface: 686.459  Positive charged surface: 481.269  Negative charged surface: 205.19  Volume: 371.375
  Hydrophobic surface: 596.064  Hydrophilic surface: 90.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.