MMsINC Database Search


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MMsINC code: MMs01062683

Type: Neutral
Formula: C₂₁H₁₄FNO₃S

SMILES:

S1c2c(cccc2)C(=O)N(c2cc(ccc12)C(O)=O)Cc1ccccc1F

InChI:

InChI=1/C21H14FNO3S/c22-16-7-3-1-5-14(16)12-23-17-11-13(21(25)26)9-10-19(17)27-18-8-4-2-6-15(18)20(23)24/h1-11H,12H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.188 kcal/mol

Physical Properties
Molecular Weight: 379.411 g/mol	logS: -6.48092	SlogP: 5.1019	Reactive groups: 0

Topological Properties
Globularity: 0.233789	Sterimol/B1: 3.2978	Sterimol/B2: 4.01337	Sterimol/B3: 4.82792
Sterimol/B4: 9.50825	Sterimol/L: 13.2671

Surface and Volume Properties
Accessible surface: 575.071	Positive charged surface: 294.735	Negative charged surface: 280.336	Volume: 331.5
Hydrophobic surface: 431.142	Hydrophilic surface: 143.929

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01062684
CHEMDIV-ZINC06919090