MMsINC Database Search


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MMsINC code: MMs01998410

Type: Neutral
Formula: C₁₆H₁₈F₂N₂O₃S

SMILES:

S1C(CC)C(=O)N(CC(=O)Nc2ccc(F)cc2F)C(=O)C1CC

InChI:

InChI=1/C16H18F2N2O3S/c1-3-12-15(22)20(16(23)13(4-2)24-12)8-14(21)19-11-6-5-9(17)7-10(11)18/h5-7,12-13H,3-4,8H2,1-2H3,(H,19,21)/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8584 kcal/mol

Physical Properties
Molecular Weight: 356.393 g/mol	logS: -4.8295	SlogP: 2.5625	Reactive groups: 0

Topological Properties
Globularity: 0.138729	Sterimol/B1: 2.36474	Sterimol/B2: 3.03541	Sterimol/B3: 5.3283
Sterimol/B4: 8.37755	Sterimol/L: 14.906

Surface and Volume Properties
Accessible surface: 576.567	Positive charged surface: 341.94	Negative charged surface: 234.628	Volume: 307.375
Hydrophobic surface: 432.841	Hydrophilic surface: 143.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.