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ASINEX-ZINC04848008

 MMsINC code: MMs00378365
Type: Neutral
Formula: C22H28N2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccccc1)CCOC
InChI:   InChI=1/C22H28N2O3S/c1-27-14-13-24(20(25)16-19-12-7-15-28-19)21(17-8-3-2-4-9-17)22(26)23-18-10-5-6-11-18/h2-4,7-9,12,15,18,21H,5-6,10-11,13-14,16H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -4.33219  SlogP: 3.66117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175505  Sterimol/B1: 2.21584  Sterimol/B2: 2.75362  Sterimol/B3: 6.70068
  Sterimol/B4: 8.42333  Sterimol/L: 17.0213 
 
 Surface and Volume Properties
  Accessible surface: 652.681  Positive charged surface: 442.399  Negative charged surface: 210.283  Volume: 392.375
  Hydrophobic surface: 622.225  Hydrophilic surface: 30.456
 
 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.