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ASINEX-ZINC04512601

 MMsINC code: MMs00346928
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1cccc1C(=O)N(Cc1onc(n1)-c1ccccc1)C1CCCCC1
InChI:   InChI=1/C20H21N3O2S/c24-20(17-12-7-13-26-17)23(16-10-5-2-6-11-16)14-18-21-19(22-25-18)15-8-3-1-4-9-15/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.26958  SlogP: 5.0396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899408  Sterimol/B1: 2.88813  Sterimol/B2: 3.58298  Sterimol/B3: 4.89679
  Sterimol/B4: 8.11128  Sterimol/L: 16.3565 
 
 Surface and Volume Properties
  Accessible surface: 596.926  Positive charged surface: 351.591  Negative charged surface: 245.335  Volume: 344.375
  Hydrophobic surface: 534.695  Hydrophilic surface: 62.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.