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ASINEX-ZINC04414688

 MMsINC code: MMs00334881
Type: Neutral
Formula: C22H21N3O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)Nc1ccc(cc1)Cc1ccncc1)C
InChI:   InChI=1/C22H21N3O3S/c1-29(27,28)25-13-10-18-15-19(4-7-21(18)25)22(26)24-20-5-2-16(3-6-20)14-17-8-11-23-12-9-17/h2-9,11-12,15H,10,13-14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -4.31054  SlogP: 3.24674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034311  Sterimol/B1: 2.36703  Sterimol/B2: 3.14076  Sterimol/B3: 4.61951
  Sterimol/B4: 6.62548  Sterimol/L: 19.9872 
 
 Surface and Volume Properties
  Accessible surface: 670.672  Positive charged surface: 418.246  Negative charged surface: 252.426  Volume: 374.375
  Hydrophobic surface: 555.393  Hydrophilic surface: 115.279
 
 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.