MMsINC Database Search


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MMsINC code: MMs02714833

Type: Ionized
Formula: C₂₀H₁₈FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NCc2ccccc2OCc2ccccc2F)cc1

InChI:

InChI=1/C20H18FN2O3S/c21-19-7-3-1-6-16(19)14-26-20-8-4-2-5-15(20)13-23-17-9-11-18(12-10-17)27(22,24)25/h1-12,23H,13-14H2,(H-,22,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3822 kcal/mol

Physical Properties
Molecular Weight: 385.439 g/mol	logS: -5.3135	SlogP: 4.5212	Reactive groups: 0

Topological Properties
Globularity: 0.0667939	Sterimol/B1: 2.54381	Sterimol/B2: 3.53387	Sterimol/B3: 3.75045
Sterimol/B4: 11.5345	Sterimol/L: 16.0653

Surface and Volume Properties
Accessible surface: 636.213	Positive charged surface: 306.101	Negative charged surface: 330.111	Volume: 351
Hydrophobic surface: 513.062	Hydrophilic surface: 123.151

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02714832
PUBCHEM-ZINC00624201