MMsINC Database Search


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MMsINC code: MMs02689279

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccccc1)C)c1ccc(F)cc1

InChI:

InChI=1/C16H17FN2O3S/c1-12(16(20)18-11-13-5-3-2-4-6-13)19-23(21,22)15-9-7-14(17)8-10-15/h2-10,12,19H,11H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5494 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.78552	SlogP: 2.0753	Reactive groups: 0

Topological Properties
Globularity: 0.0778161	Sterimol/B1: 2.76325	Sterimol/B2: 4.38631	Sterimol/B3: 4.90855
Sterimol/B4: 4.97297	Sterimol/L: 16.2467

Surface and Volume Properties
Accessible surface: 567.871	Positive charged surface: 290.065	Negative charged surface: 277.807	Volume: 297.5
Hydrophobic surface: 427.121	Hydrophilic surface: 140.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.