MMsINC Database Search


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MMsINC code: MMs02058919

Type: Neutral
Formula: C₁₄H₁₆FNO₄S₃

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(F)cc1)CNS(=O)(=O)CC

InChI:

InChI=1/C14H16FNO4S3/c1-2-22(17,18)16-10-14(13-4-3-9-21-13)23(19,20)12-7-5-11(15)6-8-12/h3-9,14,16H,2,10H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1082 kcal/mol

Physical Properties
Molecular Weight: 377.481 g/mol	logS: -3.53079	SlogP: 2.437	Reactive groups: 0

Topological Properties
Globularity: 0.0880394	Sterimol/B1: 3.39556	Sterimol/B2: 4.24992	Sterimol/B3: 4.50341
Sterimol/B4: 6.12593	Sterimol/L: 15.8746

Surface and Volume Properties
Accessible surface: 558.434	Positive charged surface: 260.511	Negative charged surface: 297.923	Volume: 304.375
Hydrophobic surface: 418.613	Hydrophilic surface: 139.821

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.