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IBS-ZINC01272555

 MMsINC code: MMs01765401
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1cc(nc1C)-c1cnn(c1-c1cc(CC)c(OC)cc1O)-c1ccccc1
InChI:   InChI=1/C22H21N3O2S/c1-4-15-10-17(20(26)11-21(15)27-3)22-18(19-13-28-14(2)24-19)12-23-25(22)16-8-6-5-7-9-16/h5-13,26H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.55519  SlogP: 5.24779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249278  Sterimol/B1: 2.33528  Sterimol/B2: 2.79047  Sterimol/B3: 6.44374
  Sterimol/B4: 10.1636  Sterimol/L: 14.8669 
 
 Surface and Volume Properties
  Accessible surface: 627.348  Positive charged surface: 390.377  Negative charged surface: 233.438  Volume: 373.375
  Hydrophobic surface: 548.283  Hydrophilic surface: 79.065
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.