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PUBCHEM-ZINC05973694

 MMsINC code: MMs03469300
Type: Neutral
Formula: C16H20N2O3S
SMILES:   S(C=1N(COCCCC)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C16H20N2O3S/c1-3-4-10-21-11-18-15(12(2)14(19)17-16(18)20)22-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.413 g/mol  logS: -4.38685  SlogP: 3.3362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148371  Sterimol/B1: 3.50492  Sterimol/B2: 4.38438  Sterimol/B3: 5.0781
  Sterimol/B4: 7.20744  Sterimol/L: 15.3025 
 
 Surface and Volume Properties
  Accessible surface: 563.402  Positive charged surface: 347.219  Negative charged surface: 216.184  Volume: 303
  Hydrophobic surface: 400.85  Hydrophilic surface: 162.552
 
 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.