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ASINEX-ZINC01358913

 MMsINC code: MMs00245328
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)c1occc1)CCc1ccccc1
InChI:   InChI=1/C22H21N3O3S/c1-14-15(2)29-21-19(14)20(26)23-18(24-21)13-25(22(27)17-9-6-12-28-17)11-10-16-7-4-3-5-8-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -6.04574  SlogP: 4.11641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125807  Sterimol/B1: 3.20006  Sterimol/B2: 3.64081  Sterimol/B3: 5.43218
  Sterimol/B4: 9.16879  Sterimol/L: 16.6373 
 
 Surface and Volume Properties
  Accessible surface: 675.997  Positive charged surface: 372.95  Negative charged surface: 303.047  Volume: 379.375
  Hydrophobic surface: 583.761  Hydrophilic surface: 92.236
 
 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.