MMsINC Database Search


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MMsINC code: MMs01376140

Type: Neutral
Formula: C₁₇H₁₇ClF₂N₂O₃S

SMILES:

Clc1cc(F)c(F)cc1C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C17H17ClF2N2O3S/c1-3-22(4-2)26(24,25)12-7-5-11(6-8-12)21-17(23)13-9-15(19)16(20)10-14(13)18/h5-10H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.62 kcal/mol

Physical Properties
Molecular Weight: 402.849 g/mol	logS: -5.2471	SlogP: 3.901	Reactive groups: 0

Topological Properties
Globularity: 0.0457922	Sterimol/B1: 2.67508	Sterimol/B2: 2.93707	Sterimol/B3: 4.83141
Sterimol/B4: 6.43538	Sterimol/L: 18.2842

Surface and Volume Properties
Accessible surface: 598.452	Positive charged surface: 289.313	Negative charged surface: 309.139	Volume: 335
Hydrophobic surface: 475.657	Hydrophilic surface: 122.795

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.