MMsINC Database Search


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MMsINC code: MMs00677673

Type: Ionized
Formula: C₁₉H₁₃FNO₄S-

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(=O)[O-])c1NC(=O)c1ccc(F)cc1

InChI:

InChI=1/C19H14FNO4S/c1-25-14-8-4-11(5-9-14)15-10-26-18(16(15)19(23)24)21-17(22)12-2-6-13(20)7-3-12/h2-10H,1H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3651 kcal/mol

Physical Properties
Molecular Weight: 370.38 g/mol	logS: -6.32147	SlogP: 3.1786	Reactive groups: 0

Topological Properties
Globularity: 0.0205857	Sterimol/B1: 2.99746	Sterimol/B2: 3.1162	Sterimol/B3: 3.24351
Sterimol/B4: 6.03616	Sterimol/L: 19.5345

Surface and Volume Properties
Accessible surface: 589.293	Positive charged surface: 308.253	Negative charged surface: 281.039	Volume: 321.375
Hydrophobic surface: 479.305	Hydrophilic surface: 109.988

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:

MMs00677672
CHEMBRIDGE-ZINC01165528