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MAYBRIDGE-ZINC04324468

 MMsINC code: MMs02166600
Type: Neutral
Formula: C24H28N2OS2
SMILES:   s1cccc1SCC(O)CN1CCN(CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H28N2OS2/c27-22(19-29-23-12-7-17-28-23)18-25-13-15-26(16-14-25)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,22,24,27H,13-16,18-19H2/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.2 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.633 g/mol  logS: -5.64917  SlogP: 4.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606152  Sterimol/B1: 2.24879  Sterimol/B2: 3.39193  Sterimol/B3: 4.6182
  Sterimol/B4: 9.27658  Sterimol/L: 20.2274 
 
 Surface and Volume Properties
  Accessible surface: 723.412  Positive charged surface: 436.752  Negative charged surface: 286.659  Volume: 418.375
  Hydrophobic surface: 650.639  Hydrophilic surface: 72.773
 
 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


MMs02166601
MAYBRIDGE-ZINC04324468