MMsINC Database Search


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MMsINC code: MMs03893366

Type: Neutral
Formula: C₁₇H₁₈F₃NO₄S

SMILES:

S(=O)(=O)(NCCc1ccc(OCC)cc1)c1ccc(OC(F)(F)F)cc1

InChI:

InChI=1/C17H18F3NO4S/c1-2-24-14-5-3-13(4-6-14)11-12-21-26(22,23)16-9-7-15(8-10-16)25-17(18,19)20/h3-10,21H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0312 kcal/mol

Physical Properties
Molecular Weight: 389.394 g/mol	logS: -4.61915	SlogP: 3.92477	Reactive groups: 0

Topological Properties
Globularity: 0.06514	Sterimol/B1: 3.61007	Sterimol/B2: 3.7025	Sterimol/B3: 4.37842
Sterimol/B4: 7.52305	Sterimol/L: 16.3159

Surface and Volume Properties
Accessible surface: 629.125	Positive charged surface: 309.152	Negative charged surface: 319.974	Volume: 324.375
Hydrophobic surface: 395.081	Hydrophilic surface: 234.044

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.