MMsINC Database Search


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MMsINC code: MMs02764281

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)Nc1cc(ccc1)C(=O)C)C)c1ccc(F)cc1

InChI:

InChI=1/C17H17FN2O4S/c1-11(20-25(23,24)16-8-6-14(18)7-9-16)17(22)19-15-5-3-4-13(10-15)12(2)21/h3-11,20H,1-2H3,(H,19,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2054 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -4.15375	SlogP: 2.3338	Reactive groups: 0

Topological Properties
Globularity: 0.14877	Sterimol/B1: 2.11072	Sterimol/B2: 3.2033	Sterimol/B3: 5.31242
Sterimol/B4: 8.28787	Sterimol/L: 15.3465

Surface and Volume Properties
Accessible surface: 593.182	Positive charged surface: 293.648	Negative charged surface: 299.534	Volume: 316.5
Hydrophobic surface: 426.103	Hydrophilic surface: 167.079

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.