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ASINEX-ZINC00628542

 MMsINC code: MMs00143072
Type: Neutral
Formula: C23H19N3O5S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1c2c3c(ccc2)C(=O)N(
c3cc1)C
InChI:   InChI=1/C23H19N3O5S/c1-26-19-9-10-20(15-6-4-7-16(21(15)19)22(26)27)32(30,31)25-18(23(28)29)11-13-12-24-17-8-3-2-5-14(13)17/h2-10,12,18,24-25H,11H2,1H3,(H,28,29)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.487 g/mol  logS: -5.43435  SlogP: 2.88527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111448  Sterimol/B1: 2.8459  Sterimol/B2: 3.16773  Sterimol/B3: 5.64242
  Sterimol/B4: 6.93856  Sterimol/L: 17.2223 
 
 Surface and Volume Properties
  Accessible surface: 643.892  Positive charged surface: 378.61  Negative charged surface: 258.04  Volume: 391.125
  Hydrophobic surface: 441.982  Hydrophilic surface: 201.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00143073
ASINEX-ZINC00628542