MMsINC Database Search


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MMsINC code: MMs01953488

Type: Neutral
Formula: C₁₈H₁₄FNO₄S₂

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\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)9-12-7-8-14(24-12)10-3-5-11(19)6-4-10/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)=89.7625 kcal/mol

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

Topological Properties
Globularity: 0.0910401	Sterimol/B1: 2.34907	Sterimol/B2: 4.01592	Sterimol/B3: 6.08052
Sterimol/B4: 7.28202	Sterimol/L: 15.4763

Surface and Volume Properties
Accessible surface: 581.261	Positive charged surface: 261.555	Negative charged surface: 319.706	Volume: 328.25
Hydrophobic surface: 372.96	Hydrophilic surface: 208.301

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

MMs01953489
IBS-ZINC05489246