MMsINC Database Search


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MMsINC code: MMs01581262

Type: Neutral
Formula: C₁₈H₂₀F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1

InChI:

InChI=1/C18H20F2N2O3S/c1-3-22(4-2)26(24,25)15-9-10-17(20)16(11-15)18(23)21-12-13-5-7-14(19)8-6-13/h5-11H,3-4,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0229 kcal/mol

Physical Properties
Molecular Weight: 382.431 g/mol	logS: -4.45685	SlogP: 3.1917	Reactive groups: 0

Topological Properties
Globularity: 0.0948748	Sterimol/B1: 2.22222	Sterimol/B2: 3.51733	Sterimol/B3: 5.56359
Sterimol/B4: 7.68631	Sterimol/L: 15.4357

Surface and Volume Properties
Accessible surface: 609.29	Positive charged surface: 334.292	Negative charged surface: 274.998	Volume: 338.375
Hydrophobic surface: 476.105	Hydrophilic surface: 133.185

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.