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MMsINC code: MMs01397129

Type: Neutral
Formula: C₁₉H₂₂FN₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)NCCN1CCOCC1

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1098 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -3.6772	SlogP: 1.6885	Reactive groups: 0

Topological Properties
Globularity: 0.0544605	Sterimol/B1: 3.01464	Sterimol/B2: 3.48082	Sterimol/B3: 4.72607
Sterimol/B4: 8.30998	Sterimol/L: 17.6233

Surface and Volume Properties
Accessible surface: 655.179	Positive charged surface: 418.581	Negative charged surface: 236.598	Volume: 359.75
Hydrophobic surface: 522.025	Hydrophilic surface: 133.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01397130
ENAMINE-ZINC03363289