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ASINEX-ZINC04847992

 MMsINC code: MMs00378349
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1C)CCCC
InChI:   InChI=1/C24H32N2O2S/c1-3-4-15-26(22(27)17-20-13-9-16-29-20)23(21-14-8-5-10-18(21)2)24(28)25-19-11-6-7-12-19/h5,8-10,13-14,16,19,23H,3-4,6-7,11-12,15,17H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.598 g/mol  logS: -5.70767  SlogP: 5.12329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203826  Sterimol/B1: 2.65179  Sterimol/B2: 3.33704  Sterimol/B3: 6.95786
  Sterimol/B4: 11.0699  Sterimol/L: 15.1194 
 
 Surface and Volume Properties
  Accessible surface: 703.987  Positive charged surface: 444.275  Negative charged surface: 259.713  Volume: 423.625
  Hydrophobic surface: 641.889  Hydrophilic surface: 62.098
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.