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PUBCHEM-ZINC06334732

 MMsINC code: MMs03676000
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(OC)=O)NC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C20H19N3O3S2/c1-12-8-13(2)10-16(9-12)17(24)21-19-22-23-20(28-19)27-11-14-4-6-15(7-5-14)18(25)26-3/h4-10H,11H2,1-3H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -8.01369  SlogP: 4.75254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161116  Sterimol/B1: 2.2033  Sterimol/B2: 3.3851  Sterimol/B3: 3.92206
  Sterimol/B4: 7.28956  Sterimol/L: 23.8938 
 
 Surface and Volume Properties
  Accessible surface: 714.642  Positive charged surface: 401.176  Negative charged surface: 313.466  Volume: 374.375
  Hydrophobic surface: 546.92  Hydrophilic surface: 167.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.