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MMsINC code: MMs01682835

Type: Tautomer
Formula: C₂₁H₂₂FN₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)c1c2c([nH]c1C)cccc2)c1ccccc1F

InChI:

InChI=1/C21H22FN3O3S/c1-15-21(16-6-2-4-8-18(16)23-15)19(26)14-24-10-12-25(13-11-24)29(27,28)20-9-5-3-7-17(20)22/h2-9,23H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.528 kcal/mol

Physical Properties
Molecular Weight: 415.489 g/mol	logS: -4.34269	SlogP: 2.80462	Reactive groups: 0

Topological Properties
Globularity: 0.0502732	Sterimol/B1: 2.02843	Sterimol/B2: 2.60763	Sterimol/B3: 5.23206
Sterimol/B4: 8.44182	Sterimol/L: 19.1945

Surface and Volume Properties
Accessible surface: 654.041	Positive charged surface: 377.459	Negative charged surface: 271.763	Volume: 373.375
Hydrophobic surface: 549.109	Hydrophilic surface: 104.932

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:

MMs01682834
ENAMINE-ZINC06600635