MMsINC Database Search


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MMsINC code: MMs02082347

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄S₂

SMILES:

S(=O)(=O)(Nc1ccc(N2S(=O)(=O)CCCC2)cc1)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O4S2/c17-13-3-9-16(10-4-13)25(22,23)18-14-5-7-15(8-6-14)19-11-1-2-12-24(19,20)21/h3-10,18H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6528 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -3.80764	SlogP: 2.5565	Reactive groups: 0

Topological Properties
Globularity: 0.137621	Sterimol/B1: 2.52903	Sterimol/B2: 2.75137	Sterimol/B3: 5.39513
Sterimol/B4: 7.09393	Sterimol/L: 14.1267

Surface and Volume Properties
Accessible surface: 563.776	Positive charged surface: 296.862	Negative charged surface: 266.914	Volume: 315.625
Hydrophobic surface: 428.22	Hydrophilic surface: 135.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.