MMsINC Database Search


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

MMsINC code: MMs01723990

Type: Ionized
Formula: C₁₃H₁₀FN₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(NC(=O)c2ccc(F)cc2)ccc1

InChI:

InChI=1/C13H11FN2O3S/c14-10-6-4-9(5-7-10)13(17)16-11-2-1-3-12(8-11)20(15,18)19/h1-8H,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4667 kcal/mol

Physical Properties
Molecular Weight: 293.298 g/mol	logS: -3.90085	SlogP: 2.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0379354	Sterimol/B1: 2.29806	Sterimol/B2: 2.49086	Sterimol/B3: 4.23674
Sterimol/B4: 6.64181	Sterimol/L: 15.377

Surface and Volume Properties
Accessible surface: 493.217	Positive charged surface: 203.727	Negative charged surface: 289.489	Volume: 243.875
Hydrophobic surface: 349.309	Hydrophilic surface: 143.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01723989
ENAMINE-ZINC07166540