MMsINC Database Search


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MMsINC code: MMs01282551

Type: Neutral
Formula: C₁₆H₁₅ClF₂N₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(F)cc2F)CCO)cc1

InChI:

InChI=1/C16H15ClF2N2O4S/c17-11-1-4-13(5-2-11)26(24,25)21(7-8-22)10-16(23)20-15-6-3-12(18)9-14(15)19/h1-6,9,22H,7-8,10H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1463 kcal/mol

Physical Properties
Molecular Weight: 404.821 g/mol	logS: -4.41658	SlogP: 2.2399	Reactive groups: 0

Topological Properties
Globularity: 0.166679	Sterimol/B1: 2.97807	Sterimol/B2: 5.30316	Sterimol/B3: 5.45211
Sterimol/B4: 7.47404	Sterimol/L: 13.8305

Surface and Volume Properties
Accessible surface: 587.111	Positive charged surface: 298.312	Negative charged surface: 288.799	Volume: 323.125
Hydrophobic surface: 467.88	Hydrophilic surface: 119.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.