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ASINEX-ZINC00794198

 MMsINC code: MMs00166125
Type: Neutral
Formula: C18H24N2O5S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C18H24N2O5S/c21-17(15-5-1-2-6-16(15)18(22)23)19-13-7-9-14(10-8-13)26(24,25)20-11-3-4-12-20/h7-10,15-16H,1-6,11-12H2,(H,19,21)(H,22,23)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.465 g/mol  logS: -3.14453  SlogP: 2.3006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672308  Sterimol/B1: 3.14156  Sterimol/B2: 4.39053  Sterimol/B3: 4.84783
  Sterimol/B4: 5.45442  Sterimol/L: 17.6387 
 
 Surface and Volume Properties
  Accessible surface: 623.419  Positive charged surface: 418.271  Negative charged surface: 205.148  Volume: 342.75
  Hydrophobic surface: 464.102  Hydrophilic surface: 159.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00166126
ASINEX-ZINC00794198