MMsINC Database Search


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MMsINC code: MMs01675015

Type: Neutral
Formula: C₁₆H₂₀ClF₃N₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC=C)CC(=O)NC(CC)C)cc1C(F)(F)F

InChI:

InChI=1/C16H20ClF3N2O3S/c1-4-8-22(10-15(23)21-11(3)5-2)26(24,25)12-6-7-14(17)13(9-12)16(18,19)20/h4,6-7,9,11H,1,5,8,10H2,2-3H3,(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5541 kcal/mol

Physical Properties
Molecular Weight: 412.86 g/mol	logS: -4.61427	SlogP: 3.7617	Reactive groups: 0

Topological Properties
Globularity: 0.142575	Sterimol/B1: 2.93647	Sterimol/B2: 3.79639	Sterimol/B3: 5.29903
Sterimol/B4: 9.51157	Sterimol/L: 12.8273

Surface and Volume Properties
Accessible surface: 584.69	Positive charged surface: 287.52	Negative charged surface: 297.17	Volume: 345.625
Hydrophobic surface: 355.745	Hydrophilic surface: 228.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.