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PUBCHEM-ZINC06857380

 MMsINC code: MMs03877763
Type: Ionized
Formula: C21H32NO2S+
SMILES:   s1cccc1COc1ccc(cc1OC)C[NH2+]C(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.558 g/mol  logS: -5.50538  SlogP: 5.1467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117225  Sterimol/B1: 2.69664  Sterimol/B2: 3.25037  Sterimol/B3: 5.79281
  Sterimol/B4: 6.98394  Sterimol/L: 18.7254 
 
 Surface and Volume Properties
  Accessible surface: 677.896  Positive charged surface: 459.479  Negative charged surface: 218.417  Volume: 387
  Hydrophobic surface: 590.986  Hydrophilic surface: 86.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03877762
PUBCHEM-ZINC06857380