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ASINEX-ZINC04847984

 MMsINC code: MMs00378343
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1cccc1CC(=O)N(C(C(=O)NC1CCCC1)c1ccc(OC)cc1)C1CC1
InChI:   InChI=1/C23H28N2O3S/c1-28-19-12-8-16(9-13-19)22(23(27)24-17-5-2-3-6-17)25(18-10-11-18)21(26)15-20-7-4-14-29-20/h4,7-9,12-14,17-18,22H,2-3,5-6,10-11,15H2,1H3,(H,24,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.79231  SlogP: 4.18577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116767  Sterimol/B1: 2.38631  Sterimol/B2: 3.73655  Sterimol/B3: 5.29097
  Sterimol/B4: 10.2211  Sterimol/L: 17.6393 
 
 Surface and Volume Properties
  Accessible surface: 689.563  Positive charged surface: 462.881  Negative charged surface: 226.682  Volume: 403.5
  Hydrophobic surface: 626.768  Hydrophilic surface: 62.795
 
 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.