MMsINC Database Search


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MMsINC code: MMs01373178

Type: Neutral
Formula: C₁₆H₁₅ClF₃NO₃S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCCOc1ccc(cc1)C)C(F)(F)F

InChI:

InChI=1/C16H15ClF3NO3S/c1-11-2-5-13(6-3-11)24-9-8-21-25(22,23)15-10-12(16(18,19)20)4-7-14(15)17/h2-7,10,21H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6213 kcal/mol

Physical Properties
Molecular Weight: 393.813 g/mol	logS: -5.33234	SlogP: 4.33602	Reactive groups: 0

Topological Properties
Globularity: 0.0627659	Sterimol/B1: 3.37968	Sterimol/B2: 4.22553	Sterimol/B3: 4.75236
Sterimol/B4: 5.71988	Sterimol/L: 17.8812

Surface and Volume Properties
Accessible surface: 593.556	Positive charged surface: 249.913	Negative charged surface: 343.643	Volume: 312.5
Hydrophobic surface: 404.959	Hydrophilic surface: 188.597

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.