MMsINC Database Search


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

MMsINC code: MMs00846954

Type: Ionized
Formula: C₁₅H₁₃FNO₄S-

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C15H14FNO4S/c16-13-7-6-12(15(18)19)10-14(13)22(20,21)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8663 kcal/mol

Physical Properties
Molecular Weight: 322.336 g/mol	logS: -3.57706	SlogP: 0.71017	Reactive groups: 0

Topological Properties
Globularity: 0.123805	Sterimol/B1: 2.69615	Sterimol/B2: 3.85459	Sterimol/B3: 3.96201
Sterimol/B4: 6.52033	Sterimol/L: 15.0062

Surface and Volume Properties
Accessible surface: 536.206	Positive charged surface: 240.206	Negative charged surface: 296	Volume: 275.75
Hydrophobic surface: 361.657	Hydrophilic surface: 174.549

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:

MMs00846953
CHEMDIV-ZINC00258321