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PUBCHEM-ZINC01329376

 MMsINC code: MMs02797279
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)Nc1cc(NC(=O)C)ccc1)c1nc2c(cc1C)cccc2
InChI:   InChI=1/C20H19N3O2S/c1-13-10-15-6-3-4-9-18(15)23-20(13)26-12-19(25)22-17-8-5-7-16(11-17)21-14(2)24/h3-11H,12H2,1-2H3,(H,21,24)(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.67243  SlogP: 4.23242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013169  Sterimol/B1: 2.02101  Sterimol/B2: 2.25551  Sterimol/B3: 3.52119
  Sterimol/B4: 8.7862  Sterimol/L: 20.2187 
 
 Surface and Volume Properties
  Accessible surface: 644.363  Positive charged surface: 378.259  Negative charged surface: 261.184  Volume: 346.5
  Hydrophobic surface: 507.576  Hydrophilic surface: 136.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.