MMsINC Database Search


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MMsINC code: MMs01841032

Type: Ionized
Formula: C₁₁H₁₁FN₃O₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-39.2623 kcal/mol

Physical Properties
Molecular Weight: 300.29 g/mol	logS: -1.96338	SlogP: -0.1112	Reactive groups: 0

Topological Properties
Globularity: 0.190299	Sterimol/B1: 3.16866	Sterimol/B2: 4.10855	Sterimol/B3: 4.53405
Sterimol/B4: 5.97114	Sterimol/L: 11.967

Surface and Volume Properties
Accessible surface: 441.395	Positive charged surface: 228.601	Negative charged surface: 210.027	Volume: 237.75
Hydrophobic surface: 270.297	Hydrophilic surface: 171.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01841031
IBS-ZINC02353154