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ASINEX-ZINC04848007

 MMsINC code: MMs00378364
Type: Neutral
Formula: C23H30N2O2S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)CCCC
InChI:   InChI=1/C23H30N2O2S/c1-2-3-15-25(21(26)17-20-14-9-16-28-20)22(18-10-5-4-6-11-18)23(27)24-19-12-7-8-13-19/h4-6,9-11,14,16,19,22H,2-3,7-8,12-13,15,17H2,1H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.571 g/mol  logS: -5.23375  SlogP: 4.81487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133419  Sterimol/B1: 2.27877  Sterimol/B2: 4.37264  Sterimol/B3: 4.66681
  Sterimol/B4: 11.6181  Sterimol/L: 17.2571 
 
 Surface and Volume Properties
  Accessible surface: 694.722  Positive charged surface: 443.976  Negative charged surface: 250.746  Volume: 403.5
  Hydrophobic surface: 645.21  Hydrophilic surface: 49.512
 
 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.