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OTAVA-ZINC05373051

 MMsINC code: MMs02593595
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S1\C(=C/c2cc(OC)c(O)cc2)\C(=O)N=C1N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H21N3O3S/c1-27-18-13-15(7-8-17(18)25)14-19-20(26)22-21(28-19)24-11-9-23(10-12-24)16-5-3-2-4-6-16/h2-8,13-14,25H,9-12H2,1H3/b19-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -4.63846  SlogP: 3.1933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489454  Sterimol/B1: 2.26707  Sterimol/B2: 5.01952  Sterimol/B3: 5.53181
  Sterimol/B4: 5.66123  Sterimol/L: 20.3226 
 
 Surface and Volume Properties
  Accessible surface: 656.263  Positive charged surface: 434.841  Negative charged surface: 221.422  Volume: 364.75
  Hydrophobic surface: 485.625  Hydrophilic surface: 170.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.