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PUBCHEM-ZINC05735012

 MMsINC code: MMs03365122
Type: Ionized
Formula: C20H28NO4S+
SMILES:   S(=O)(C)c1cc(ccc1O)C(O)C[NH2+]C(CCc1ccc(OC)cc1)C
InChI:   InChI=1/C20H27NO4S/c1-14(4-5-15-6-9-17(25-2)10-7-15)21-13-19(23)16-8-11-18(22)20(12-16)26(3)24/h6-12,14,19,21-23H,4-5,13H2,1-3H3/p+1/t14-,19-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.513 g/mol  logS: -3.2354  SlogP: 1.85177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472189  Sterimol/B1: 2.1966  Sterimol/B2: 2.27091  Sterimol/B3: 5.37505
  Sterimol/B4: 7.29924  Sterimol/L: 22.1451 
 
 Surface and Volume Properties
  Accessible surface: 698.549  Positive charged surface: 490.665  Negative charged surface: 207.884  Volume: 377.25
  Hydrophobic surface: 530.886  Hydrophilic surface: 167.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs03365121
PUBCHEM-ZINC05735012