MMsINC Database Search


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MMsINC code: MMs01299437

Type: Ionized
Formula: C₁₃H₉FNO₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1F)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H10FNO4S/c14-11-6-1-2-7-12(11)15-20(18,19)10-5-3-4-9(8-10)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)=33.9541 kcal/mol

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

Topological Properties
Globularity: 0.345441	Sterimol/B1: 3.81991	Sterimol/B2: 4.28054	Sterimol/B3: 4.82831
Sterimol/B4: 6.34532	Sterimol/L: 10.2469

Surface and Volume Properties
Accessible surface: 449.871	Positive charged surface: 190.623	Negative charged surface: 259.249	Volume: 241.375
Hydrophobic surface: 280.892	Hydrophilic surface: 168.979

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:

MMs01299436
ENAMINE-ZINC03186058