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ASINEX-ZINC04848002

 MMsINC code: MMs00378359
Type: Neutral
Formula: C24H32N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(cc1)C)CCCC
InChI:   InChI=1/C24H32N2O2S/c1-3-4-15-26(22(27)17-21-10-7-16-29-21)23(19-13-11-18(2)12-14-19)24(28)25-20-8-5-6-9-20/h7,10-14,16,20,23H,3-6,8-9,15,17H2,1-2H3,(H,25,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.904 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: 0.191168  Sterimol/B1: 2.24731  Sterimol/B2: 2.49635  Sterimol/B3: 6.81636
  Sterimol/B4: 10.4783  Sterimol/L: 17.1611 
 
 Surface and Volume Properties
  Accessible surface: 700  Positive charged surface: 449.854  Negative charged surface: 250.146  Volume: 421.875
  Hydrophobic surface: 642.552  Hydrophilic surface: 57.448
 
 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.