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ASINEX-ZINC00890159

 MMsINC code: MMs00209230
Type: Neutral
Formula: C23H28N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H28N2O4S/c1-29-20-10-12-21(13-11-20)30(27,28)25-17-19-9-5-4-8-18(19)16-22(25)23(26)24-14-6-2-3-7-15-24/h4-5,8-13,22H,2-3,6-7,14-17H2,1H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.553 g/mol  logS: -4.32309  SlogP: 3.47977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153355  Sterimol/B1: 2.05808  Sterimol/B2: 3.97502  Sterimol/B3: 4.8139
  Sterimol/B4: 9.90145  Sterimol/L: 15.2651 
 
 Surface and Volume Properties
  Accessible surface: 641.086  Positive charged surface: 444.476  Negative charged surface: 196.61  Volume: 398.375
  Hydrophobic surface: 588.523  Hydrophilic surface: 52.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.