MMsINC Database Search


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MMsINC code: MMs01354536

Type: Neutral
Formula: C₁₃H₁₇F₂NO₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(F)cc1F

InChI:

InChI=1/C13H17F2NO2S/c1-9-5-10(2)8-16(7-9)19(17,18)13-4-3-11(14)6-12(13)15/h3-4,6,9-10H,5,7-8H2,1-2H3/t9-,10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8822 kcal/mol

Physical Properties
Molecular Weight: 289.346 g/mol	logS: -3.04609	SlogP: 2.6314	Reactive groups: 0

Topological Properties
Globularity: 0.107573	Sterimol/B1: 2.40958	Sterimol/B2: 2.55107	Sterimol/B3: 4.82914
Sterimol/B4: 7.29753	Sterimol/L: 13.0549

Surface and Volume Properties
Accessible surface: 472.586	Positive charged surface: 272.563	Negative charged surface: 200.023	Volume: 251.5
Hydrophobic surface: 376.606	Hydrophilic surface: 95.98

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