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ASINEX-ZINC01326954

 MMsINC code: MMs00235627
Type: Neutral
Formula: C20H23N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C)c1ccc(OC)cc1
InChI:   InChI=1/C20H23N3O3S/c1-14-3-8-18-19(13-14)22-20(21-18)15-9-11-23(12-10-15)27(24,25)17-6-4-16(26-2)5-7-17/h3-8,13,15H,9-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.488 g/mol  logS: -4.33057  SlogP: 3.44822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351889  Sterimol/B1: 2.6578  Sterimol/B2: 2.9363  Sterimol/B3: 4.75812
  Sterimol/B4: 5.82161  Sterimol/L: 21.4948 
 
 Surface and Volume Properties
  Accessible surface: 649.959  Positive charged surface: 418.423  Negative charged surface: 231.536  Volume: 356.5
  Hydrophobic surface: 547.229  Hydrophilic surface: 102.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.