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ASINEX-ZINC04847995

 MMsINC code: MMs00378352
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1C)CCOC
InChI:   InChI=1/C23H30N2O3S/c1-17-8-3-6-12-20(17)22(23(27)24-18-9-4-5-10-18)25(13-14-28-2)21(26)16-19-11-7-15-29-19/h3,6-8,11-12,15,18,22H,4-5,9-10,13-14,16H2,1-2H3,(H,24,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -4.80611  SlogP: 3.96959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274682  Sterimol/B1: 2.34419  Sterimol/B2: 3.56241  Sterimol/B3: 8.50348
  Sterimol/B4: 8.54775  Sterimol/L: 15.3728 
 
 Surface and Volume Properties
  Accessible surface: 681.953  Positive charged surface: 452.885  Negative charged surface: 229.067  Volume: 412.125
  Hydrophobic surface: 646.673  Hydrophilic surface: 35.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.