MMsINC Database Search


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MMsINC code: MMs00677672

Type: Neutral
Formula: C₁₉H₁₄FNO₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8234 kcal/mol

Physical Properties
Molecular Weight: 371.388 g/mol	logS: -6.06102	SlogP: 4.5133	Reactive groups: 0

Topological Properties
Globularity: 0.0226073	Sterimol/B1: 2.54359	Sterimol/B2: 2.96204	Sterimol/B3: 3.78407
Sterimol/B4: 6.19785	Sterimol/L: 19.4659

Surface and Volume Properties
Accessible surface: 601.172	Positive charged surface: 311.128	Negative charged surface: 290.044	Volume: 324.125
Hydrophobic surface: 480.931	Hydrophilic surface: 120.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00677673
CHEMBRIDGE-ZINC01165528