MMsINC Database Search


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MMsINC code: MMs01647257

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂S+

SMILES:

s1cccc1C([NH+]1CCOCC1)CNC(=O)Cc1cc(F)ccc1

InChI:

InChI=1/C18H21FN2O2S/c19-15-4-1-3-14(11-15)12-18(22)20-13-16(17-5-2-10-24-17)21-6-8-23-9-7-21/h1-5,10-11,16H,6-9,12-13H2,(H,20,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4515 kcal/mol

Physical Properties
Molecular Weight: 349.45 g/mol	logS: -3.62701	SlogP: 1.29777	Reactive groups: 0

Topological Properties
Globularity: 0.168603	Sterimol/B1: 3.12616	Sterimol/B2: 4.06447	Sterimol/B3: 4.79913
Sterimol/B4: 6.33154	Sterimol/L: 15.49

Surface and Volume Properties
Accessible surface: 587.96	Positive charged surface: 393.451	Negative charged surface: 194.51	Volume: 332
Hydrophobic surface: 547.308	Hydrophilic surface: 40.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01647256
ENAMINE-ZINC05938228