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PUBCHEM-ZINC05817809

 MMsINC code: MMs03397074
Type: Neutral
Formula: C16H17N3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2ccc(cc2)C(OCC)=O)=C(O)N1CC
InChI:   InChI=1/C16H17N3O4S/c1-3-19-14(21)12(13(20)18-16(19)24)9-17-11-7-5-10(6-8-11)15(22)23-4-2/h5-9,21H,3-4H2,1-2H3,(H,18,20,24)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -4.73917  SlogP: 2.0718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194465  Sterimol/B1: 2.25284  Sterimol/B2: 2.49017  Sterimol/B3: 3.475
  Sterimol/B4: 6.85671  Sterimol/L: 19.5262 
 
 Surface and Volume Properties
  Accessible surface: 605.303  Positive charged surface: 372.186  Negative charged surface: 233.116  Volume: 311.125
  Hydrophobic surface: 347.53  Hydrophilic surface: 257.773
 
 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.