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ENAMINE-ZINC03503724

MMsINC code: MMs01478259

Type: Neutral
Formula: C15H19N3O6S
SMILES:   s1ccc(C(=O)N)c1NC(=O)COC(=O)CCC(=O)N1CCOCC1
InChI:   InChI=1/C15H19N3O6S/c16-14(22)10-3-8-25-15(10)17-11(19)9-24-13(21)2-1-12(20)18-4-6-23-7-5-18/h3,8H,1-2,4-7,9H2,(H2,16,22)(H,17,19)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.398 g/mol  logS: -2.33417  SlogP: -0.0323  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.012018  Sterimol/B1: 2.97147  Sterimol/B2: 3.12439  Sterimol/B3: 3.60907
  Sterimol/B4: 5.18573  Sterimol/L: 20.3905 
 
 Surface and Volume Properties
  Accessible surface: 624.557  Positive charged surface: 420.767  Negative charged surface: 203.79  Volume: 317.5
  Hydrophobic surface: 405.759  Hydrophilic surface: 218.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.