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PUBCHEM-ZINC02938347

 MMsINC code: MMs02962801
Type: Neutral
Formula: C26H23NO2S2
SMILES:   S1\C(=C/c2ccc(OCc3cc(ccc3)C)cc2)\C(=O)N(CCc2ccccc2)C1=S
InChI:   InChI=1/C26H23NO2S2/c1-19-6-5-9-22(16-19)18-29-23-12-10-21(11-13-23)17-24-25(28)27(26(30)31-24)15-14-20-7-3-2-4-8-20/h2-13,16-17H,14-15,18H2,1H3/b24-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.607 g/mol  logS: -8.35952  SlogP: 6.28429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226762  Sterimol/B1: 2.36414  Sterimol/B2: 3.2686  Sterimol/B3: 5.37108
  Sterimol/B4: 6.72241  Sterimol/L: 24.627 
 
 Surface and Volume Properties
  Accessible surface: 760.138  Positive charged surface: 395.435  Negative charged surface: 364.703  Volume: 428
  Hydrophobic surface: 629.32  Hydrophilic surface: 130.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.