MMsINC Database Search


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MMsINC code: MMs00203189

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₄S

SMILES:

S(CC(OCC)=O)C=1NC(=O)CC(C=1C#N)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C17H16F2N2O4S/c1-2-24-15(23)9-26-16-13(8-20)12(7-14(22)21-16)10-3-5-11(6-4-10)25-17(18)19/h3-6,12,17H,2,7,9H2,1H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1605 kcal/mol

Physical Properties
Molecular Weight: 382.387 g/mol	logS: -4.3736	SlogP: 3.34288	Reactive groups: 1

Topological Properties
Globularity: 0.0807083	Sterimol/B1: 4.45062	Sterimol/B2: 4.53499	Sterimol/B3: 5.42871
Sterimol/B4: 6.38763	Sterimol/L: 17.2181

Surface and Volume Properties
Accessible surface: 612.896	Positive charged surface: 327.964	Negative charged surface: 284.932	Volume: 321.125
Hydrophobic surface: 317.521	Hydrophilic surface: 295.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.