MMsINC Database Search


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MMsINC code: MMs01529024

Type: Ionized
Formula: C₁₆H₁₂F₂NO₄S-

SMILES:

S(CC(=O)Nc1ccccc1OC(F)F)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H13F2NO4S/c17-16(18)23-12-7-3-2-6-11(12)19-14(20)9-24-13-8-4-1-5-10(13)15(21)22/h1-8,16H,9H2,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.56 kcal/mol

Physical Properties
Molecular Weight: 352.337 g/mol	logS: -4.76681	SlogP: 2.8022	Reactive groups: 0

Topological Properties
Globularity: 0.0414318	Sterimol/B1: 3.0429	Sterimol/B2: 3.3423	Sterimol/B3: 3.59625
Sterimol/B4: 6.41393	Sterimol/L: 15.7846

Surface and Volume Properties
Accessible surface: 564.923	Positive charged surface: 257.101	Negative charged surface: 307.821	Volume: 294.875
Hydrophobic surface: 341.009	Hydrophilic surface: 223.914

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:

MMs01529023
ENAMINE-ZINC03887876