MMsINC Database Search


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MMsINC code: MMs01503937

Type: Neutral
Formula: C₁₈H₁₉F₂NO₃S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H19F2NO3S/c1-3-12(2)13-4-8-15(9-5-13)21-17(22)14-6-10-16(11-7-14)25(23,24)18(19)20/h4-12,18H,3H2,1-2H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.155 kcal/mol

Physical Properties
Molecular Weight: 367.416 g/mol	logS: -5.59901	SlogP: 4.8686	Reactive groups: 0

Topological Properties
Globularity: 0.0352007	Sterimol/B1: 2.50443	Sterimol/B2: 3.46566	Sterimol/B3: 4.18679
Sterimol/B4: 4.73532	Sterimol/L: 19.5343

Surface and Volume Properties
Accessible surface: 598.753	Positive charged surface: 307.028	Negative charged surface: 291.725	Volume: 323.875
Hydrophobic surface: 384.895	Hydrophilic surface: 213.858

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