MMsINC Database Search


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MMsINC code: MMs01433033

Type: Neutral
Formula: C₁₃H₁₇F₂NO₃S

SMILES:

S(=O)(=O)(C(F)F)c1ccc(cc1)C(=O)NCCC(C)C

InChI:

InChI=1/C13H17F2NO3S/c1-9(2)7-8-16-12(17)10-3-5-11(6-4-10)20(18,19)13(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1499 kcal/mol

Physical Properties
Molecular Weight: 305.345 g/mol	logS: -3.31499	SlogP: 2.8787	Reactive groups: 0

Topological Properties
Globularity: 0.0350183	Sterimol/B1: 2.8288	Sterimol/B2: 3.37517	Sterimol/B3: 3.92021
Sterimol/B4: 4.48752	Sterimol/L: 17.0022

Surface and Volume Properties
Accessible surface: 523.909	Positive charged surface: 280.305	Negative charged surface: 243.604	Volume: 263.875
Hydrophobic surface: 303.973	Hydrophilic surface: 219.936

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.