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ASINEX-ZINC01336086

 MMsINC code: MMs00238593
Type: Neutral
Formula: C24H30N2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCCC1)c1cc(OC)ccc1)C1CC1
InChI:   InChI=1/C24H30N2O3S/c1-29-20-10-5-7-17(15-20)23(24(28)25-18-8-3-2-4-9-18)26(19-12-13-19)22(27)16-21-11-6-14-30-21/h5-7,10-11,14-15,18-19,23H,2-4,8-9,12-13,16H2,1H3,(H,25,28)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -5.30753  SlogP: 4.57587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235956  Sterimol/B1: 2.02288  Sterimol/B2: 2.43175  Sterimol/B3: 7.2857
  Sterimol/B4: 10.9683  Sterimol/L: 17.6579 
 
 Surface and Volume Properties
  Accessible surface: 718.711  Positive charged surface: 479.607  Negative charged surface: 239.103  Volume: 419.5
  Hydrophobic surface: 641.484  Hydrophilic surface: 77.227
 
 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.