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IFLAB-ZINC04355768

 MMsINC code: MMs02046273
Type: Neutral
Formula: C21H19N3O2S
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1nnc(cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H19N3O2S/c1-26-17-8-6-15(7-9-17)18-10-11-20(23-22-18)27-14-21(25)24-13-12-16-4-2-3-5-19(16)24/h2-11H,12-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.97209  SlogP: 3.83357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493196  Sterimol/B1: 2.37689  Sterimol/B2: 2.38647  Sterimol/B3: 4.73821
  Sterimol/B4: 6.48786  Sterimol/L: 20.27 
 
 Surface and Volume Properties
  Accessible surface: 655.816  Positive charged surface: 383.779  Negative charged surface: 266.073  Volume: 356.5
  Hydrophobic surface: 539.525  Hydrophilic surface: 116.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.