MMsINC Database Search


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MMsINC code: MMs01997248

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C21H17ClN2O5S/c22-15-10-12-17(13-11-15)30(27,28)24-20(25)14-29-19-9-5-4-8-18(19)21(26)23-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9694 kcal/mol

Physical Properties
Molecular Weight: 444.895 g/mol	logS: -6.35906	SlogP: 3.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0725612	Sterimol/B1: 2.52159	Sterimol/B2: 4.20388	Sterimol/B3: 5.43608
Sterimol/B4: 11.1815	Sterimol/L: 16.2739

Surface and Volume Properties
Accessible surface: 696.795	Positive charged surface: 336.199	Negative charged surface: 360.596	Volume: 379.25
Hydrophobic surface: 563.163	Hydrophilic surface: 133.632

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.