MMsINC Database Search


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MMsINC code: MMs01304010

Type: Ionized
Formula: C₁₃H₈F₂NO₄S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)[O-])c1cc(F)c(F)cc1

InChI:

InChI=1/C13H9F2NO4S/c14-11-5-4-10(7-12(11)15)21(19,20)16-9-3-1-2-8(6-9)13(17)18/h1-7,16H,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3133 kcal/mol

Physical Properties
Molecular Weight: 312.272 g/mol	logS: -3.86653	SlogP: 1.1291	Reactive groups: 0

Topological Properties
Globularity: 0.296632	Sterimol/B1: 2.77762	Sterimol/B2: 3.94411	Sterimol/B3: 5.0648
Sterimol/B4: 5.34241	Sterimol/L: 12.1317

Surface and Volume Properties
Accessible surface: 471.24	Positive charged surface: 178.591	Negative charged surface: 292.648	Volume: 244.125
Hydrophobic surface: 298.23	Hydrophilic surface: 173.01

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01304009
ENAMINE-ZINC03200030