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ENAMINE-ZINC03413114

 MMsINC code: MMs01427129
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S(CC(=O)C=1C(=O)N(C)C(=O)N(Cc2ccccc2)C=1N)c1ccccc1
InChI:   InChI=1/C20H19N3O3S/c1-22-19(25)17(16(24)13-27-15-10-6-3-7-11-15)18(21)23(20(22)26)12-14-8-4-2-5-9-14/h2-11H,12-13,21H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -5.17177  SlogP: 2.8787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554184  Sterimol/B1: 2.12022  Sterimol/B2: 3.78097  Sterimol/B3: 4.16267
  Sterimol/B4: 8.35177  Sterimol/L: 18.0145 
 
 Surface and Volume Properties
  Accessible surface: 617.242  Positive charged surface: 370.677  Negative charged surface: 246.565  Volume: 349.875
  Hydrophobic surface: 472.491  Hydrophilic surface: 144.751
 
 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.