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CHEMDIV-ZINC04924624

MMsINC code: MMs00968638

Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCc1cccnc1
InChI:   InChI=1/C20H21N3O2S/c1-14-6-3-4-8-17(14)20-23-18(15(2)25-20)12-26-13-19(24)22-11-16-7-5-9-21-10-16/h3-10H,11-13H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -5.47307  SlogP: 4.43584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457392  Sterimol/B1: 2.46392  Sterimol/B2: 4.81925  Sterimol/B3: 5.17583
  Sterimol/B4: 5.47733  Sterimol/L: 21.7356 
 
 Surface and Volume Properties
  Accessible surface: 684.967  Positive charged surface: 444.345  Negative charged surface: 240.622  Volume: 358.625
  Hydrophobic surface: 559.722  Hydrophilic surface: 125.245
 
 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.