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ASINEX-ZINC01376087

 MMsINC code: MMs00250847
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H26N2O2S/c1-18-10-5-8-15-21(18)27(25(29)22-16-9-17-30-22)23(19-11-3-2-4-12-19)24(28)26-20-13-6-7-14-20/h2-5,8-12,15-17,20,23H,6-7,13-14H2,1H3,(H,26,28)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.11241  SlogP: 5.59892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168964  Sterimol/B1: 1.969  Sterimol/B2: 3.37172  Sterimol/B3: 6.77186
  Sterimol/B4: 9.49957  Sterimol/L: 16.4286 
 
 Surface and Volume Properties
  Accessible surface: 659.407  Positive charged surface: 409.446  Negative charged surface: 249.961  Volume: 407.75
  Hydrophobic surface: 634.658  Hydrophilic surface: 24.749
 
 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.