MMsINC Database Search


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MMsINC code: MMs02982759

Type: Ionized
Formula: C₂₃H₁₅FNO₃S-

SMILES:

S\1c2c(N(Cc3ccccc3F)C(=O)/C/1=C/c1ccc(cc1)C(=O)[O-])cccc2

InChI:

InChI=1/C23H16FNO3S/c24-18-6-2-1-5-17(18)14-25-19-7-3-4-8-20(19)29-21(22(25)26)13-15-9-11-16(12-10-15)23(27)28/h1-13H,14H2,(H,27,28)/p-1/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5244 kcal/mol

Physical Properties
Molecular Weight: 404.441 g/mol	logS: -6.68751	SlogP: 4.1356	Reactive groups: 0

Topological Properties
Globularity: 0.146479	Sterimol/B1: 2.18912	Sterimol/B2: 2.95715	Sterimol/B3: 5.84114
Sterimol/B4: 9.3284	Sterimol/L: 15.9327

Surface and Volume Properties
Accessible surface: 630.896	Positive charged surface: 297.747	Negative charged surface: 333.149	Volume: 364.375
Hydrophobic surface: 485.167	Hydrophilic surface: 145.729

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02982758
PUBCHEM-ZINC03029438