MMsINC Database Search


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MMsINC code: MMs02217927

Type: Ionized
Formula: C₁₅H₁₂FN₂O₅S-

SMILES:

S(=O)(=O)(NCC(=O)[O-])c1ccc(NC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C15H13FN2O5S/c16-11-3-1-10(2-4-11)15(21)18-12-5-7-13(8-6-12)24(22,23)17-9-14(19)20/h1-8,17H,9H2,(H,18,21)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8768 kcal/mol

Physical Properties
Molecular Weight: 351.334 g/mol	logS: -3.74412	SlogP: 0.1062	Reactive groups: 0

Topological Properties
Globularity: 0.046456	Sterimol/B1: 2.9095	Sterimol/B2: 3.31647	Sterimol/B3: 4.15511
Sterimol/B4: 5.29181	Sterimol/L: 18.3305

Surface and Volume Properties
Accessible surface: 565.492	Positive charged surface: 252.132	Negative charged surface: 313.359	Volume: 288.375
Hydrophobic surface: 357.356	Hydrophilic surface: 208.136

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs02217926
NCID-ZINC00841052