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PUBCHEM-ZINC00648291

 MMsINC code: MMs02720019
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)c1n(ncc1)C)-c1ccccc1
InChI:   InChI=1/C18H17N3O3S/c1-3-24-18(23)13-11-15(12-7-5-4-6-8-12)25-17(13)20-16(22)14-9-10-19-21(14)2/h4-11H,3H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -4.90697  SlogP: 3.9368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00811901  Sterimol/B1: 2.42466  Sterimol/B2: 2.52826  Sterimol/B3: 2.54042
  Sterimol/B4: 11.9456  Sterimol/L: 16.3542 
 
 Surface and Volume Properties
  Accessible surface: 618.858  Positive charged surface: 383.171  Negative charged surface: 235.687  Volume: 325.875
  Hydrophobic surface: 517.745  Hydrophilic surface: 101.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.