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PUBCHEM-ZINC05431496

 MMsINC code: MMs03268062
Type: Neutral
Formula: C24H23NO3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C24H23NO3S/c1-18(26)25-22(23(27)28)17-29-24(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3,(H,25,26)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -6.06189  SlogP: 4.6125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.373042  Sterimol/B1: 3.62105  Sterimol/B2: 3.81302  Sterimol/B3: 7.26174
  Sterimol/B4: 8.41908  Sterimol/L: 14.661 
 
 Surface and Volume Properties
  Accessible surface: 659.909  Positive charged surface: 366.703  Negative charged surface: 293.205  Volume: 389.125
  Hydrophobic surface: 526.239  Hydrophilic surface: 133.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03268063
PUBCHEM-ZINC05431496