MMsINC Database Search


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MMsINC code: MMs01077436

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1)C(=O)C)c1ccc(F)cc1)C

InChI:

InChI=1/C17H17FN2O4S/c1-12(21)13-4-3-5-15(10-13)19-17(22)11-20(25(2,23)24)16-8-6-14(18)7-9-16/h3-10H,11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3166 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -3.90212	SlogP: 2.433	Reactive groups: 0

Topological Properties
Globularity: 0.158211	Sterimol/B1: 3.57295	Sterimol/B2: 3.5738	Sterimol/B3: 6.21562
Sterimol/B4: 6.5007	Sterimol/L: 14.7253

Surface and Volume Properties
Accessible surface: 579.187	Positive charged surface: 289.884	Negative charged surface: 289.302	Volume: 318.25
Hydrophobic surface: 440.399	Hydrophilic surface: 138.788

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.