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MMsINC code: MMs02714830

Type: Ionized
Formula: C₂₀H₁₈FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NCc2ccccc2OCc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H18FN2O3S/c21-17-7-5-15(6-8-17)14-26-20-4-2-1-3-16(20)13-23-18-9-11-19(12-10-18)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)=75.7094 kcal/mol

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

Topological Properties
Globularity: 0.06932	Sterimol/B1: 2.54689	Sterimol/B2: 3.56985	Sterimol/B3: 3.70386
Sterimol/B4: 11.7188	Sterimol/L: 15.6751

Surface and Volume Properties
Accessible surface: 633.997	Positive charged surface: 303.764	Negative charged surface: 330.233	Volume: 349.375
Hydrophobic surface: 508.478	Hydrophilic surface: 125.519

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

search links for this molecule:

Parent related molecule:

MMs02714829
PUBCHEM-ZINC00624199