MMsINC Database Search


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MMsINC code: MMs00144915

Type: Neutral
Formula: C₂₁H₁₇ClF₃N₃O₃S

SMILES:

Clc1ccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2cccnc2)cc1C(F)(F)F

InChI:

InChI=1/C21H17ClF3N3O3S/c22-19-9-8-16(11-18(19)21(23,24)25)28(32(30,31)17-6-2-1-3-7-17)14-20(29)27-13-15-5-4-10-26-12-15/h1-12H,13-14H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.544 kcal/mol

Physical Properties
Molecular Weight: 483.898 g/mol	logS: -5.59547	SlogP: 4.8434	Reactive groups: 0

Topological Properties
Globularity: 0.060946	Sterimol/B1: 2.30979	Sterimol/B2: 2.73673	Sterimol/B3: 5.22536
Sterimol/B4: 10.9744	Sterimol/L: 17.3732

Surface and Volume Properties
Accessible surface: 682.41	Positive charged surface: 314.332	Negative charged surface: 368.078	Volume: 391.125
Hydrophobic surface: 488.142	Hydrophilic surface: 194.268

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: 0

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Ions/Tautomers related molecules: no related molecules available.