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MMsINC code: MMs01397130

Type: Ionized
Formula: C₁₉H₂₃FN₃O₄S+

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C19H22FN3O4S/c20-17-6-1-2-7-18(17)22-28(25,26)16-5-3-4-15(14-16)19(24)21-8-9-23-10-12-27-13-11-23/h1-7,14,22H,8-13H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2522 kcal/mol

Physical Properties
Molecular Weight: 408.474 g/mol	logS: -3.65281	SlogP: 0.2714	Reactive groups: 0

Topological Properties
Globularity: 0.102296	Sterimol/B1: 2.25285	Sterimol/B2: 4.13518	Sterimol/B3: 4.81538
Sterimol/B4: 8.13496	Sterimol/L: 16.4147

Surface and Volume Properties
Accessible surface: 643.548	Positive charged surface: 426.863	Negative charged surface: 216.685	Volume: 367
Hydrophobic surface: 488.866	Hydrophilic surface: 154.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01397129
ENAMINE-ZINC03363289