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ENAMINE-ZINC03334548

 MMsINC code: MMs01378909
Type: Neutral
Formula: C23H28N2O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H28N2O3S/c26-23(24-22-11-7-9-18-8-3-4-10-21(18)22)19-12-14-20(15-13-19)29(27,28)25-16-5-1-2-6-17-25/h3-4,8,10,12-15,22H,1-2,5-7,9,11,16-17H2,(H,24,26)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.06925  SlogP: 4.15417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709879  Sterimol/B1: 2.53923  Sterimol/B2: 4.46139  Sterimol/B3: 4.55861
  Sterimol/B4: 7.55628  Sterimol/L: 19.1171 
 
 Surface and Volume Properties
  Accessible surface: 663.818  Positive charged surface: 416.996  Negative charged surface: 246.822  Volume: 392.375
  Hydrophobic surface: 587.789  Hydrophilic surface: 76.029
 
 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.