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MMsINC code: MMs02593539

Type: Ionized
Formula: C₁₈H₁₂FN₂O₃S-

SMILES:

S1\C(=C\c2ccccc2F)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C18H13FN2O3S/c1-10-6-7-12(17(23)24)8-14(10)20-18-21-16(22)15(25-18)9-11-4-2-3-5-13(11)19/h2-9H,1H3,(H,23,24)(H,20,21,22)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9627 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -5.69459	SlogP: 2.58002	Reactive groups: 0

Topological Properties
Globularity: 0.0433573	Sterimol/B1: 2.19219	Sterimol/B2: 3.5328	Sterimol/B3: 4.32608
Sterimol/B4: 8.111	Sterimol/L: 17.1843

Surface and Volume Properties
Accessible surface: 577.462	Positive charged surface: 267.12	Negative charged surface: 310.342	Volume: 308.5
Hydrophobic surface: 385.486	Hydrophilic surface: 191.976

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

search links for this molecule:

Parent related molecule:

MMs02593538
OTAVA-ZINC05372938