MMsINC Database Search


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MMsINC code: MMs00060514

Type: Neutral
Formula: C₁₂H₁₂FNO₃S

SMILES:

S1CC(N(C(=O)C)C1c1ccc(F)cc1)C(O)=O

InChI:

InChI=1/C12H12FNO3S/c1-7(15)14-10(12(16)17)6-18-11(14)8-2-4-9(13)5-3-8/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8054 kcal/mol

Physical Properties
Molecular Weight: 269.296 g/mol	logS: -2.74465	SlogP: 1.9683	Reactive groups: 0

Topological Properties
Globularity: 0.275394	Sterimol/B1: 2.42256	Sterimol/B2: 2.75369	Sterimol/B3: 5.76166
Sterimol/B4: 6.73447	Sterimol/L: 10.854

Surface and Volume Properties
Accessible surface: 431.612	Positive charged surface: 237.043	Negative charged surface: 194.568	Volume: 227.875
Hydrophobic surface: 298.152	Hydrophilic surface: 133.46

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00060515
ASINEX-ZINC00031803