MMsINC Database Search


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MMsINC code: MMs00254183

Type: Neutral
Formula: C₁₆H₁₇FN₂O₄S₂

SMILES:

S(=O)(=O)(Nc1cccc(F)c1C)c1cc2CCN(S(=O)(=O)C)c2cc1

InChI:

InChI=1/C16H17FN2O4S2/c1-11-14(17)4-3-5-15(11)18-25(22,23)13-6-7-16-12(10-13)8-9-19(16)24(2,20)21/h3-7,10,18H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5748 kcal/mol

Physical Properties
Molecular Weight: 384.452 g/mol	logS: -3.5996	SlogP: 2.25699	Reactive groups: 0

Topological Properties
Globularity: 0.167809	Sterimol/B1: 2.44371	Sterimol/B2: 3.44164	Sterimol/B3: 6.04985
Sterimol/B4: 6.68761	Sterimol/L: 14.0293

Surface and Volume Properties
Accessible surface: 558.743	Positive charged surface: 290.007	Negative charged surface: 268.736	Volume: 315.625
Hydrophobic surface: 423.226	Hydrophilic surface: 135.517

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.