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ASINEX-ZINC01188696

 MMsINC code: MMs00230465
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N2CCCCC2)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C22H26N2O2S/c1-15-10-11-17-18(14-15)27-21(23-20(25)16-8-4-2-5-9-16)19(17)22(26)24-12-6-3-7-13-24/h2,4-5,8-9,15H,3,6-7,10-14H2,1H3,(H,23,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -5.7182  SlogP: 4.75124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761184  Sterimol/B1: 3.84758  Sterimol/B2: 4.03693  Sterimol/B3: 4.40826
  Sterimol/B4: 8.02925  Sterimol/L: 17.3957 
 
 Surface and Volume Properties
  Accessible surface: 634.203  Positive charged surface: 414.23  Negative charged surface: 219.973  Volume: 372.75
  Hydrophobic surface: 558.264  Hydrophilic surface: 75.939
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.