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PUBCHEM-ZINC05431496

 MMsINC code: MMs03268063
Type: Ionized
Formula: C24H22NO3S-
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)/p-1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -6.32234  SlogP: 3.2778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372182  Sterimol/B1: 3.60871  Sterimol/B2: 3.94258  Sterimol/B3: 6.7444
  Sterimol/B4: 8.00631  Sterimol/L: 13.8331 
 
 Surface and Volume Properties
  Accessible surface: 638.764  Positive charged surface: 334.976  Negative charged surface: 303.788  Volume: 398.75
  Hydrophobic surface: 505.889  Hydrophilic surface: 132.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03268062
PUBCHEM-ZINC05431496