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PUBCHEM-ZINC05855927

 MMsINC code: MMs03419613
Type: Ionized
Formula: C18H25FN3O4S+
SMILES:   S(CC[NH+]1CCOCC1)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)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.479 g/mol  logS: -3.36793  SlogP: 0.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332609  Sterimol/B1: 3.36278  Sterimol/B2: 3.55969  Sterimol/B3: 3.94831
  Sterimol/B4: 4.96768  Sterimol/L: 22.7389 
 
 Surface and Volume Properties
  Accessible surface: 679.676  Positive charged surface: 467.129  Negative charged surface: 212.547  Volume: 365.125
  Hydrophobic surface: 492.705  Hydrophilic surface: 186.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03419612
PUBCHEM-ZINC05855927