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MMsINC code: MMs01424495

Type: Tautomer
Formula: C₁₈H₂₁FN₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(nc1)N(CC(=O)Nc1cc(F)ccc1)C

InChI:

InChI=1/C18H21FN4O3S/c1-22(13-18(24)21-15-6-4-5-14(19)11-15)17-8-7-16(12-20-17)27(25,26)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8072 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -3.12276	SlogP: 2.0801	Reactive groups: 0

Topological Properties
Globularity: 0.0749371	Sterimol/B1: 2.21217	Sterimol/B2: 4.31938	Sterimol/B3: 4.31997
Sterimol/B4: 7.69942	Sterimol/L: 18.9437

Surface and Volume Properties
Accessible surface: 643.7	Positive charged surface: 423.763	Negative charged surface: 219.937	Volume: 351
Hydrophobic surface: 534.816	Hydrophilic surface: 108.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01424494
ENAMINE-ZINC03408989