MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02134697

Type: Neutral
Formula: C₁₁H₁₀FNO₅S

SMILES:

S(CC(=O)Nc1cccc(F)c1C(O)=O)CC(O)=O

InChI:

InChI=1/C11H10FNO5S/c12-6-2-1-3-7(10(6)11(17)18)13-8(14)4-19-5-9(15)16/h1-3H,4-5H2,(H,13,14)(H,15,16)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2757 kcal/mol

Physical Properties
Molecular Weight: 287.267 g/mol	logS: -2.83907	SlogP: 1.2802	Reactive groups: 0

Topological Properties
Globularity: 0.0188137	Sterimol/B1: 2.50945	Sterimol/B2: 2.55608	Sterimol/B3: 3.39723
Sterimol/B4: 7.29011	Sterimol/L: 16.0728

Surface and Volume Properties
Accessible surface: 490.478	Positive charged surface: 260.195	Negative charged surface: 230.283	Volume: 231.25
Hydrophobic surface: 236.112	Hydrophilic surface: 254.366

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02134698
MAYBRIDGE-ZINC00118174