MMsINC Database Search


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

MMsINC code: MMs02233548

Type: Ionized
Formula: C₇H₆F₂NO₃S-

SMILES:

S(=O)(=O)([O-])CNc1cc(F)cc(F)c1

InChI:

InChI=1/C7H7F2NO3S/c8-5-1-6(9)3-7(2-5)10-4-14(11,12)13/h1-3,10H,4H2,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9602 kcal/mol

Physical Properties
Molecular Weight: 222.191 g/mol	logS: -1.56887	SlogP: 0.8794	Reactive groups: 0

Topological Properties
Globularity: 0.0704827	Sterimol/B1: 2.56022	Sterimol/B2: 2.87907	Sterimol/B3: 3.28488
Sterimol/B4: 5.53546	Sterimol/L: 11.6256

Surface and Volume Properties
Accessible surface: 363.198	Positive charged surface: 138.749	Negative charged surface: 224.449	Volume: 161
Hydrophobic surface: 225.986	Hydrophilic surface: 137.212

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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:

MMs02233547
NCID-ZINC01574359