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PUBCHEM-ZINC06857380

 MMsINC code: MMs03877762
Type: Neutral
Formula: C21H31NO2S
SMILES:   s1cccc1COc1ccc(cc1OC)CNC(CC(C)(C)C)(C)C
InChI:   InChI=1/C21H31NO2S/c1-20(2,3)15-21(4,5)22-13-16-9-10-18(19(12-16)23-6)24-14-17-8-7-11-25-17/h7-12,22H,13-15H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.55 g/mol  logS: -5.52977  SlogP: 6.1729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095933  Sterimol/B1: 2.7062  Sterimol/B2: 3.42644  Sterimol/B3: 5.39543
  Sterimol/B4: 7.02106  Sterimol/L: 18.4185 
 
 Surface and Volume Properties
  Accessible surface: 667.047  Positive charged surface: 430.263  Negative charged surface: 236.784  Volume: 376.875
  Hydrophobic surface: 567.784  Hydrophilic surface: 99.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03877763
PUBCHEM-ZINC06857380