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PUBCHEM-ZINC04250267

 MMsINC code: MMs03107250
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1cccc1CNC(=O)COC(=O)CCC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C18H17N3O4S/c22-16(19-10-12-4-3-9-26-12)11-25-17(23)8-7-15-20-14-6-2-1-5-13(14)18(24)21-15/h1-6,9H,7-8,10-11H2,(H,19,22)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=38.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -4.1106  SlogP: 2.4277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122007  Sterimol/B1: 3.34051  Sterimol/B2: 3.41675  Sterimol/B3: 3.86226
  Sterimol/B4: 5.9728  Sterimol/L: 22.0828 
 
 Surface and Volume Properties
  Accessible surface: 652.953  Positive charged surface: 375.045  Negative charged surface: 277.907  Volume: 332.125
  Hydrophobic surface: 477.057  Hydrophilic surface: 175.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.