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NCID-ZINC01608181

 MMsINC code: MMs02259712
Type: Neutral
Formula: C27H24N2O4S
SMILES:   S1C(CC(O)=O)C(=O)N(C12c1c(N(Cc3ccccc3)C2=O)cccc1)c1ccc(cc1)C
C
InChI:   InChI=1/C27H24N2O4S/c1-2-18-12-14-20(15-13-18)29-25(32)23(16-24(30)31)34-27(29)21-10-6-7-11-22(21)28(26(27)33)17-19-8-4-3-5-9-19/h3-15,23H,2,16-17H2,1H3,(H,30,31)/t23-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.565 g/mol  logS: -7.3253  SlogP: 5.14977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278408  Sterimol/B1: 2.85513  Sterimol/B2: 4.22481  Sterimol/B3: 6.98083
  Sterimol/B4: 10.8181  Sterimol/L: 17.2152 
 
 Surface and Volume Properties
  Accessible surface: 730.126  Positive charged surface: 412.378  Negative charged surface: 317.748  Volume: 440.375
  Hydrophobic surface: 540.292  Hydrophilic surface: 189.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02259713
NCID-ZINC01608181