MMsINC Database Search


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MMsINC code: MMs01077484

Type: Neutral
Formula: C₂₁H₁₇ClF₃N₃O₃S

SMILES:

Clc1ccc(cc1N(S(=O)(=O)c1ccccc1)CC(=O)NCc1ccncc1)C(F)(F)F

InChI:

InChI=1/C21H17ClF3N3O3S/c22-18-7-6-16(21(23,24)25)12-19(18)28(32(30,31)17-4-2-1-3-5-17)14-20(29)27-13-15-8-10-26-11-9-15/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)=108.748 kcal/mol

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

Topological Properties
Globularity: 0.079271	Sterimol/B1: 2.93107	Sterimol/B2: 3.24212	Sterimol/B3: 4.63327
Sterimol/B4: 10.9787	Sterimol/L: 16.8852

Surface and Volume Properties
Accessible surface: 679.264	Positive charged surface: 339.861	Negative charged surface: 339.404	Volume: 390
Hydrophobic surface: 474.4	Hydrophilic surface: 204.864

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.