MMsINC Database Search


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MMsINC code: MMs01841031

Type: Neutral
Formula: C₁₁H₁₂FN₃O₄S

SMILES:

S(=O)(=O)(Nc1c2cc(F)ccc2[nH]c1C(O)=O)N(C)C

InChI:

InChI=1/C11H12FN3O4S/c1-15(2)20(18,19)14-9-7-5-6(12)3-4-8(7)13-10(9)11(16)17/h3-5,13-14H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.46662 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -1.70293	SlogP: 1.2235	Reactive groups: 0

Topological Properties
Globularity: 0.187973	Sterimol/B1: 3.51348	Sterimol/B2: 3.59603	Sterimol/B3: 4.22855
Sterimol/B4: 6.72919	Sterimol/L: 12.1834

Surface and Volume Properties
Accessible surface: 458.547	Positive charged surface: 282.41	Negative charged surface: 173.094	Volume: 240.625
Hydrophobic surface: 283.91	Hydrophilic surface: 174.637

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01841032
IBS-ZINC02353154