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ASINEX-ZINC01336069

 MMsINC code: MMs00238586
Type: Neutral
Formula: C23H27FN2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccccc1F)C1CC1
InChI:   InChI=1/C23H27FN2O2S/c24-20-11-5-4-10-19(20)22(23(28)25-16-7-2-1-3-8-16)26(17-12-13-17)21(27)15-18-9-6-14-29-18/h4-6,9-11,14,16-17,22H,1-3,7-8,12-13,15H2,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.545 g/mol  logS: -5.55213  SlogP: 4.70637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114395  Sterimol/B1: 3.33536  Sterimol/B2: 3.39477  Sterimol/B3: 5.04502
  Sterimol/B4: 9.71973  Sterimol/L: 17.1629 
 
 Surface and Volume Properties
  Accessible surface: 667.65  Positive charged surface: 406.112  Negative charged surface: 261.538  Volume: 392.25
  Hydrophobic surface: 603.058  Hydrophilic surface: 64.592
 
 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.