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MMsINC code: MMs02714828

Type: Ionized
Formula: C₂₁H₂₀FN₂O₄S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NCc2cc(OC)c(OCc3ccccc3F)cc2)cc1

InChI:

InChI=1/C21H20FN2O4S/c1-27-21-12-15(13-24-17-7-9-18(10-8-17)29(23,25)26)6-11-20(21)28-14-16-4-2-3-5-19(16)22/h2-12,24H,13-14H2,1H3,(H-,23,25,26)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4035 kcal/mol

Physical Properties
Molecular Weight: 415.465 g/mol	logS: -5.36388	SlogP: 4.5298	Reactive groups: 0

Topological Properties
Globularity: 0.0314408	Sterimol/B1: 2.25258	Sterimol/B2: 3.6828	Sterimol/B3: 3.76158
Sterimol/B4: 8.152	Sterimol/L: 22.3479

Surface and Volume Properties
Accessible surface: 702.235	Positive charged surface: 392.546	Negative charged surface: 309.689	Volume: 376.25
Hydrophobic surface: 573.457	Hydrophilic surface: 128.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02714827
PUBCHEM-ZINC00624198