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ASINEX-ZINC01336079

 MMsINC code: MMs00238588
Type: Neutral
Formula: C24H30N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C1CC1
InChI:   InChI=1/C24H30N2O2S/c1-17-9-11-18(12-10-17)23(24(28)25-19-6-3-2-4-7-19)26(20-13-14-20)22(27)16-21-8-5-15-29-21/h5,8-12,15,19-20,23H,2-4,6-7,13-14,16H2,1H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -5.73107  SlogP: 4.87569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102044  Sterimol/B1: 2.24875  Sterimol/B2: 3.18243  Sterimol/B3: 4.43627
  Sterimol/B4: 12.4931  Sterimol/L: 14.9293 
 
 Surface and Volume Properties
  Accessible surface: 695.632  Positive charged surface: 457.008  Negative charged surface: 238.624  Volume: 408.875
  Hydrophobic surface: 642.182  Hydrophilic surface: 53.45
 
 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.