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ASINEX-ZINC00794200

 MMsINC code: MMs00166127
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0055 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: 0.066779  Sterimol/B1: 3.99731  Sterimol/B2: 4.212  Sterimol/B3: 4.88399
  Sterimol/B4: 5.02272  Sterimol/L: 17.1016 
 
 Surface and Volume Properties
  Accessible surface: 611.021  Positive charged surface: 412.972  Negative charged surface: 198.05  Volume: 340
  Hydrophobic surface: 456.996  Hydrophilic surface: 154.025
 
 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


MMs00166128
ASINEX-ZINC00794200