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ASINEX-ZINC05000676

 MMsINC code: MMs00429801
Type: Neutral
Formula: C21H24N2O3S
SMILES:   S1CC(=O)N(Cc2occc2)C1c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C21H24N2O3S/c24-19-14-27-21(23(19)13-18-7-4-12-26-18)16-10-8-15(9-11-16)20(25)22-17-5-2-1-3-6-17/h4,7-12,17,21H,1-3,5-6,13-14H2,(H,22,25)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.99 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.58321  SlogP: 4.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077896  Sterimol/B1: 2.41388  Sterimol/B2: 3.44781  Sterimol/B3: 5.18704
  Sterimol/B4: 8.21383  Sterimol/L: 18.0639 
 
 Surface and Volume Properties
  Accessible surface: 656.795  Positive charged surface: 401.618  Negative charged surface: 255.178  Volume: 367
  Hydrophobic surface: 539.512  Hydrophilic surface: 117.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.