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PUBCHEM-ZINC06520187

 MMsINC code: MMs03778699
Type: Neutral
Formula: C18H23N3O4S
SMILES:   S(C=1N(COCCN2CCOCC2)C(=O)NC(=O)C=1C)c1ccccc1
InChI:   InChI=1/C18H23N3O4S/c1-14-16(22)19-18(23)21(17(14)26-15-5-3-2-4-6-15)13-25-12-9-20-7-10-24-11-8-20/h2-6H,7-13H2,1H3,(H,19,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -3.53202  SlogP: 1.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130039  Sterimol/B1: 2.34526  Sterimol/B2: 3.30165  Sterimol/B3: 6.34084
  Sterimol/B4: 7.32096  Sterimol/L: 16.1502 
 
 Surface and Volume Properties
  Accessible surface: 595.236  Positive charged surface: 405.109  Negative charged surface: 190.127  Volume: 347.125
  Hydrophobic surface: 455.511  Hydrophilic surface: 139.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03778700
PUBCHEM-ZINC06520187