MMsINC Database Search


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MMsINC code: MMs01533918

Type: Ionized
Formula: C₇H₄F₂NO₂S-

SMILES:

S(C(F)F)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C7H5F2NO2S/c8-7(9)13-5-4(6(11)12)2-1-3-10-5/h1-3,7H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0786 kcal/mol

Physical Properties
Molecular Weight: 204.176 g/mol	logS: -1.77312	SlogP: 1.1797	Reactive groups: 0

Topological Properties
Globularity: 0.0717373	Sterimol/B1: 2.23188	Sterimol/B2: 3.57705	Sterimol/B3: 3.73957
Sterimol/B4: 5.43443	Sterimol/L: 10.5084

Surface and Volume Properties
Accessible surface: 338.217	Positive charged surface: 124.364	Negative charged surface: 213.853	Volume: 152.375
Hydrophobic surface: 135.336	Hydrophilic surface: 202.881

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01533917
ENAMINE-ZINC04206002