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PUBCHEM-ZINC06484226

 MMsINC code: MMs03760442
Type: Neutral
Formula: C24H25NO4S
SMILES:   S(C(c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccccc1)CC(N)C(O)=O
InChI:   InChI=1/C24H25NO4S/c1-28-20-12-8-18(9-13-20)24(17-6-4-3-5-7-17,30-16-22(25)23(26)27)19-10-14-21(29-2)15-11-19/h3-15,22H,16,25H2,1-2H3,(H,26,27)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -5.67408  SlogP: 4.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.751453  Sterimol/B1: 2.5715  Sterimol/B2: 3.10646  Sterimol/B3: 9.12992
  Sterimol/B4: 9.62511  Sterimol/L: 12.6489 
 
 Surface and Volume Properties
  Accessible surface: 682.051  Positive charged surface: 461.152  Negative charged surface: 220.899  Volume: 407.375
  Hydrophobic surface: 510.837  Hydrophilic surface: 171.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03760443
PUBCHEM-ZINC06484226