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PUBCHEM-ZINC03464648

 MMsINC code: MMs03014639
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c(nnc1SCC(=O)NCc1ccccc1OC)Nc1ccc(cc1)C
InChI:   InChI=1/C19H20N4O2S2/c1-13-7-9-15(10-8-13)21-18-22-23-19(27-18)26-12-17(24)20-11-14-5-3-4-6-16(14)25-2/h3-10H,11-12H2,1-2H3,(H,20,24)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -7.03132  SlogP: 4.27362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526071  Sterimol/B1: 2.29116  Sterimol/B2: 4.13479  Sterimol/B3: 5.51567
  Sterimol/B4: 8.57481  Sterimol/L: 19.7258 
 
 Surface and Volume Properties
  Accessible surface: 710.674  Positive charged surface: 420.215  Negative charged surface: 290.459  Volume: 368.375
  Hydrophobic surface: 557.612  Hydrophilic surface: 153.062
 
 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.