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NCID-ZINC01710842

 MMsINC code: MMs02338033
Type: Neutral
Formula: C23H27NO3S
SMILES:   s1cc(c2c1cccc2)C(O)(C(OCCN(CC)CC)=O)c1cc(ccc1)C
InChI:   InChI=1/C23H27NO3S/c1-4-24(5-2)13-14-27-22(25)23(26,18-10-8-9-17(3)15-18)20-16-28-21-12-7-6-11-19(20)21/h6-12,15-16,26H,4-5,13-14H2,1-3H3/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.539 g/mol  logS: -5.85863  SlogP: 4.64212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172267  Sterimol/B1: 3.55963  Sterimol/B2: 4.24719  Sterimol/B3: 4.35262
  Sterimol/B4: 8.24889  Sterimol/L: 14.7729 
 
 Surface and Volume Properties
  Accessible surface: 669.08  Positive charged surface: 408.485  Negative charged surface: 259.476  Volume: 392.875
  Hydrophobic surface: 588.197  Hydrophilic surface: 80.883
 
 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


MMs02338034
NCID-ZINC01710842