MMsINC Database Search


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MMsINC code: MMs00841868

Type: Ionized
Formula: C₁₃H₉FNO₂S-

SMILES:

S(Cc1cc(F)ccc1)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C13H10FNO2S/c14-10-4-1-3-9(7-10)8-18-12-11(13(16)17)5-2-6-15-12/h1-7H,8H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7547 kcal/mol

Physical Properties
Molecular Weight: 262.284 g/mol	logS: -3.75213	SlogP: 2.1429	Reactive groups: 0

Topological Properties
Globularity: 0.0204606	Sterimol/B1: 2.45069	Sterimol/B2: 3.52895	Sterimol/B3: 3.58404
Sterimol/B4: 5.44751	Sterimol/L: 14.3776

Surface and Volume Properties
Accessible surface: 452.234	Positive charged surface: 216.029	Negative charged surface: 236.205	Volume: 230
Hydrophobic surface: 334.026	Hydrophilic surface: 118.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00841867
CHEMDIV-ZINC00216093