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MMsINC code: MMs00894526

Type: Neutral
Formula: C₁₉H₂₁FN₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(cc1)C(=O)N)c1ccc(F)cc1

InChI:

InChI=1/C19H21FN4O4S/c20-15-3-7-17(8-4-15)29(27,28)24-11-9-23(10-12-24)13-18(25)22-16-5-1-14(2-6-16)19(21)26/h1-8H,9-13H2,(H2,21,26)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.019 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -3.8887	SlogP: 0.8696	Reactive groups: 0

Topological Properties
Globularity: 0.039403	Sterimol/B1: 3.74178	Sterimol/B2: 3.78246	Sterimol/B3: 4.2937
Sterimol/B4: 6.07194	Sterimol/L: 19.975

Surface and Volume Properties
Accessible surface: 665.935	Positive charged surface: 397.558	Negative charged surface: 268.377	Volume: 364.875
Hydrophobic surface: 468.942	Hydrophilic surface: 196.993

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

MMs00894527
CHEMDIV-ZINC02939259