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ASINEX-ZINC01376094

 MMsINC code: MMs00250854
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C25H26N2O2S/c1-18-9-7-14-21(17-18)27(25(29)22-15-8-16-30-22)23(19-10-3-2-4-11-19)24(28)26-20-12-5-6-13-20/h2-4,7-11,14-17,20,23H,5-6,12-13H2,1H3,(H,26,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.42586  SlogP: 5.59892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239597  Sterimol/B1: 2.96531  Sterimol/B2: 4.19025  Sterimol/B3: 6.63218
  Sterimol/B4: 7.84588  Sterimol/L: 15.9809 
 
 Surface and Volume Properties
  Accessible surface: 660.569  Positive charged surface: 420.913  Negative charged surface: 239.657  Volume: 408.875
  Hydrophobic surface: 610.635  Hydrophilic surface: 49.934
 
 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.