MMsINC Database Search


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MMsINC code: MMs00395219

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)c2ccc(F)cc2)CC1)c1cc(F)ccc1

InChI:

InChI=1/C18H18F2N2O3S/c19-14-6-4-13(5-7-14)18(23)21-16-8-10-22(11-9-16)26(24,25)17-3-1-2-15(20)12-17/h1-7,12,16H,8-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8521 kcal/mol

Physical Properties
Molecular Weight: 380.415 g/mol	logS: -4.38125	SlogP: 2.5479	Reactive groups: 0

Topological Properties
Globularity: 0.108081	Sterimol/B1: 3.04374	Sterimol/B2: 3.1772	Sterimol/B3: 5.08548
Sterimol/B4: 7.03248	Sterimol/L: 15.261

Surface and Volume Properties
Accessible surface: 585.734	Positive charged surface: 303.565	Negative charged surface: 282.169	Volume: 327.25
Hydrophobic surface: 494.04	Hydrophilic surface: 91.694

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.