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ASINEX-ZINC04848011

 MMsINC code: MMs00378368
Type: Neutral
Formula: C25H26N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26N2O2S/c28-23(18-22-16-9-17-30-22)27(21-14-5-2-6-15-21)24(19-10-3-1-4-11-19)25(29)26-20-12-7-8-13-20/h1-6,9-11,14-17,20,24H,7-8,12-13,18H2,(H,26,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.561 g/mol  logS: -6.01341  SlogP: 5.21937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162249  Sterimol/B1: 2.50568  Sterimol/B2: 3.59602  Sterimol/B3: 5.80861
  Sterimol/B4: 10.3428  Sterimol/L: 15.4037 
 
 Surface and Volume Properties
  Accessible surface: 678.964  Positive charged surface: 421.058  Negative charged surface: 257.906  Volume: 409.5
  Hydrophobic surface: 641.049  Hydrophilic surface: 37.915
 
 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.