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NCID-ZINC01668386

 MMsINC code: MMs02304479
Type: Neutral
Formula: C25H31NO2S
SMILES:   s1cccc1C(O)(Cc1ccc(cc1)C)c1ccc(OCCN(CC)CC)cc1
InChI:   InChI=1/C25H31NO2S/c1-4-26(5-2)16-17-28-23-14-12-22(13-15-23)25(27,24-7-6-18-29-24)19-21-10-8-20(3)9-11-21/h6-15,18,27H,4-5,16-17,19H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.594 g/mol  logS: -5.63645  SlogP: 5.56719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0937874  Sterimol/B1: 3.5729  Sterimol/B2: 3.98214  Sterimol/B3: 5.65481
  Sterimol/B4: 8.49142  Sterimol/L: 15.7892 
 
 Surface and Volume Properties
  Accessible surface: 724.228  Positive charged surface: 459.591  Negative charged surface: 264.638  Volume: 423.25
  Hydrophobic surface: 661.085  Hydrophilic surface: 63.143
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02304480
NCID-ZINC01668386