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MMsINC code: MMs02961495

Type: Ionized
Formula: C₁₉H₁₂FN₂O₄S₂-

SMILES:

S1\C(=C\c2ccccc2F)\C(=O)N(CC(=O)Nc2ccccc2C(=O)[O-])C1=S

InChI:

InChI=1/C19H13FN2O4S2/c20-13-7-3-1-5-11(13)9-15-17(24)22(19(27)28-15)10-16(23)21-14-8-4-2-6-12(14)18(25)26/h1-9H,10H2,(H,21,23)(H,25,26)/p-1/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8383 kcal/mol

Physical Properties
Molecular Weight: 415.445 g/mol	logS: -6.75921	SlogP: 2.0291	Reactive groups: 0

Topological Properties
Globularity: 0.0872678	Sterimol/B1: 2.55022	Sterimol/B2: 4.06647	Sterimol/B3: 6.24924
Sterimol/B4: 6.48394	Sterimol/L: 17.0956

Surface and Volume Properties
Accessible surface: 635.25	Positive charged surface: 262.547	Negative charged surface: 372.704	Volume: 345.75
Hydrophobic surface: 393.639	Hydrophilic surface: 241.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02961494
PUBCHEM-ZINC02930407