MMsINC Database Search


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MMsINC code: MMs00097742

Type: Ionized
Formula: C₁₃H₉FNO₄S-

SMILES:

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

InChI:

InChI=1/C13H10FNO4S/c14-10-4-2-5-11(8-10)15-20(18,19)12-6-1-3-9(7-12)13(16)17/h1-8,15H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1705 kcal/mol

Physical Properties
Molecular Weight: 294.282 g/mol	logS: -3.57155	SlogP: 0.99	Reactive groups: 0

Topological Properties
Globularity: 0.295572	Sterimol/B1: 3.26936	Sterimol/B2: 4.96372	Sterimol/B3: 5.08424
Sterimol/B4: 5.75591	Sterimol/L: 10.8827

Surface and Volume Properties
Accessible surface: 448.847	Positive charged surface: 184.052	Negative charged surface: 264.795	Volume: 239.375
Hydrophobic surface: 280.972	Hydrophilic surface: 167.875

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:

MMs00097741
ASINEX-ZINC00243058