MMsINC Database Search


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MMsINC code: MMs02979874

Type: Ionized
Formula: C₁₉H₁₃FNO₅S-

SMILES:

S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1cc(ccc1F)C(=O)[O-]

InChI:

InChI=1/C19H14FNO5S/c20-17-11-6-13(19(22)23)12-18(17)27(24,25)21-14-7-9-16(10-8-14)26-15-4-2-1-3-5-15/h1-12,21H,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8691 kcal/mol

Physical Properties
Molecular Weight: 386.379 g/mol	logS: -5.35426	SlogP: 2.7823	Reactive groups: 0

Topological Properties
Globularity: 0.111337	Sterimol/B1: 4.21032	Sterimol/B2: 4.51177	Sterimol/B3: 5.05111
Sterimol/B4: 5.60713	Sterimol/L: 15.3645

Surface and Volume Properties
Accessible surface: 591.299	Positive charged surface: 269.643	Negative charged surface: 321.656	Volume: 327.75
Hydrophobic surface: 417.956	Hydrophilic surface: 173.343

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

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Parent related molecule:

MMs02979873
PUBCHEM-ZINC03015050