MMsINC Database Search


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MMsINC code: MMs00882162

Type: Neutral
Formula: C₁₃H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C13H17FN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5408 kcal/mol

Physical Properties
Molecular Weight: 316.353 g/mol	logS: -2.37482	SlogP: 0.7036	Reactive groups: 0

Topological Properties
Globularity: 0.0515778	Sterimol/B1: 2.10888	Sterimol/B2: 3.43197	Sterimol/B3: 3.66601
Sterimol/B4: 8.63583	Sterimol/L: 16.1435

Surface and Volume Properties
Accessible surface: 547.96	Positive charged surface: 297.07	Negative charged surface: 250.89	Volume: 271.875
Hydrophobic surface: 412.352	Hydrophilic surface: 135.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.