MMsINC Database Search


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MMsINC code: MMs03356672

Type: Ionized
Formula: C₁₀H₉FNO₄S-

SMILES:

S(=O)(CC(=O)Nc1ccc(F)cc1)CC(=O)[O-]

InChI:

InChI=1/C10H10FNO4S/c11-7-1-3-8(4-2-7)12-9(13)5-17(16)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8153 kcal/mol

Physical Properties
Molecular Weight: 258.249 g/mol	logS: -2.39889	SlogP: -0.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0241002	Sterimol/B1: 2.9808	Sterimol/B2: 3.16602	Sterimol/B3: 3.34191
Sterimol/B4: 5.12014	Sterimol/L: 14.8389

Surface and Volume Properties
Accessible surface: 444.241	Positive charged surface: 210.922	Negative charged surface: 233.319	Volume: 209.25
Hydrophobic surface: 287.32	Hydrophilic surface: 156.921

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:

MMs03356671
PUBCHEM-ZINC05715357