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ASINEX-ZINC01342243

 MMsINC code: MMs00240327
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c(ccc1C)C(=O)N(CCc1ccccc1)CC(=O)NC1CCCCC1
InChI:   InChI=1/C22H28N2O2S/c1-17-12-13-20(27-17)22(26)24(15-14-18-8-4-2-5-9-18)16-21(25)23-19-10-6-3-7-11-19/h2,4-5,8-9,12-13,19H,3,6-7,10-11,14-16H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -5.01816  SlogP: 4.19029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0609351  Sterimol/B1: 2.4394  Sterimol/B2: 2.84733  Sterimol/B3: 4.34368
  Sterimol/B4: 10.3568  Sterimol/L: 17.2431 
 
 Surface and Volume Properties
  Accessible surface: 676.044  Positive charged surface: 435.707  Negative charged surface: 240.337  Volume: 384.375
  Hydrophobic surface: 617.734  Hydrophilic surface: 58.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.