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PUBCHEM-ZINC05855927

 MMsINC code: MMs03419612
Type: Neutral
Formula: C18H24FN3O4S
SMILES:   S(CCN1CCOCC1)c1ccc(N2CC(OC2=O)CNC(=O)C)cc1F
InChI:   InChI=1/C18H24FN3O4S/c1-13(23)20-11-15-12-22(18(24)26-15)14-2-3-17(16(19)10-14)27-9-6-21-4-7-25-8-5-21/h2-3,10,15H,4-9,11-12H2,1H3,(H,20,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -3.39232  SlogP: 1.7113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247217  Sterimol/B1: 2.47779  Sterimol/B2: 2.94297  Sterimol/B3: 4.06014
  Sterimol/B4: 7.27032  Sterimol/L: 22.2441 
 
 Surface and Volume Properties
  Accessible surface: 672.3  Positive charged surface: 462.824  Negative charged surface: 209.476  Volume: 358.875
  Hydrophobic surface: 513.102  Hydrophilic surface: 159.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03419613
PUBCHEM-ZINC05855927