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ASINEX-ZINC00812756

 MMsINC code: MMs00176229
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1cc(c2c1N=CN(CC(=O)Nc1ccccc1OC)C2=O)-c1ccc(cc1)CC
InChI:   InChI=1/C23H21N3O3S/c1-3-15-8-10-16(11-9-15)17-13-30-22-21(17)23(28)26(14-24-22)12-20(27)25-18-6-4-5-7-19(18)29-2/h4-11,13-14H,3,12H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -7.40908  SlogP: 4.74037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089898  Sterimol/B1: 2.51147  Sterimol/B2: 3.98709  Sterimol/B3: 4.91588
  Sterimol/B4: 10.5451  Sterimol/L: 16.0461 
 
 Surface and Volume Properties
  Accessible surface: 697.997  Positive charged surface: 433.957  Negative charged surface: 264.04  Volume: 391.625
  Hydrophobic surface: 578.616  Hydrophilic surface: 119.381
 
 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.