MMsINC Database Search


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MMsINC code: MMs01660081

Type: Ionized
Formula: C₁₃H₁₀F₃N₂O₄S₂-

SMILES:

S(=O)(=O)(Nc1cc(S(=O)([O-])=[NH])ccc1)c1ccccc1C(F)(F)F

InChI:

InChI=1/C13H10F3N2O4S2/c14-13(15,16)11-6-1-2-7-12(11)24(21,22)18-9-4-3-5-10(8-9)23(17,19)20/h1-8,18H,(H-,17,19,20)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7685 kcal/mol

Physical Properties
Molecular Weight: 379.359 g/mol	logS: -4.35427	SlogP: 2.7893	Reactive groups: 0

Topological Properties
Globularity: 0.413882	Sterimol/B1: 3.00032	Sterimol/B2: 3.31303	Sterimol/B3: 6.08617
Sterimol/B4: 6.38417	Sterimol/L: 11.2284

Surface and Volume Properties
Accessible surface: 491.353	Positive charged surface: 172.35	Negative charged surface: 319.003	Volume: 277.25
Hydrophobic surface: 253.274	Hydrophilic surface: 238.079

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs01660080
ENAMINE-ZINC06235054