MMsINC Database Search


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MMsINC code: MMs01376038

Type: Neutral
Formula: C₁₈H₁₅F₂NO₂S

SMILES:

S(=O)(=O)(N(CC)c1c2c(ccc1)cccc2)c1cc(F)c(F)cc1

InChI:

InChI=1/C18H15F2NO2S/c1-2-21(18-9-5-7-13-6-3-4-8-15(13)18)24(22,23)14-10-11-16(19)17(20)12-14/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5491 kcal/mol

Physical Properties
Molecular Weight: 347.385 g/mol	logS: -5.91735	SlogP: 4.3332	Reactive groups: 0

Topological Properties
Globularity: 0.23681	Sterimol/B1: 2.33913	Sterimol/B2: 3.1037	Sterimol/B3: 6.46334
Sterimol/B4: 7.31639	Sterimol/L: 12.813

Surface and Volume Properties
Accessible surface: 499.456	Positive charged surface: 239.13	Negative charged surface: 254.827	Volume: 300.75
Hydrophobic surface: 428.564	Hydrophilic surface: 70.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.