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NCID-ZINC05759345

 MMsINC code: MMs02495336
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.85 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: 0.235549  Sterimol/B1: 2.10548  Sterimol/B2: 4.10234  Sterimol/B3: 5.87127
  Sterimol/B4: 10.2115  Sterimol/L: 16.5751 
 
 Surface and Volume Properties
  Accessible surface: 672.475  Positive charged surface: 404.206  Negative charged surface: 268.269  Volume: 439.375
  Hydrophobic surface: 473.761  Hydrophilic surface: 198.714
 
 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


MMs02495337
NCID-ZINC05759345