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MMsINC code: MMs01953445

Type: Neutral
Formula: C₁₈H₁₄FNO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccccc2F)\C(=O)N(C(CC)C(O)=O)C1=S

InChI:

InChI=1/C18H14FNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-10-7-8-14(24-10)11-5-3-4-6-12(11)19/h3-9,13H,2H2,1H3,(H,22,23)/b15-9+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1996 kcal/mol

Physical Properties
Molecular Weight: 391.443 g/mol	logS: -7.2045	SlogP: 4.1501	Reactive groups: 0

Topological Properties
Globularity: 0.117926	Sterimol/B1: 2.38752	Sterimol/B2: 3.82313	Sterimol/B3: 5.96143
Sterimol/B4: 7.19935	Sterimol/L: 14.9952

Surface and Volume Properties
Accessible surface: 588.251	Positive charged surface: 281.189	Negative charged surface: 307.062	Volume: 326.625
Hydrophobic surface: 382.351	Hydrophilic surface: 205.9

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01953446
IBS-ZINC05489074