MMsINC Database Search


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MMsINC code: MMs02756611

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H23ClN2O3S/c1-18-7-9-19(10-8-18)15-25-23(27)17-26(16-20-11-13-21(24)14-12-20)30(28,29)22-5-3-2-4-6-22/h2-14H,15-17H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1513 kcal/mol

Physical Properties
Molecular Weight: 442.967 g/mol	logS: -6.21502	SlogP: 4.68852	Reactive groups: 0

Topological Properties
Globularity: 0.0566938	Sterimol/B1: 3.92761	Sterimol/B2: 3.9494	Sterimol/B3: 6.51202
Sterimol/B4: 8.76718	Sterimol/L: 18.0432

Surface and Volume Properties
Accessible surface: 718.646	Positive charged surface: 372.27	Negative charged surface: 346.375	Volume: 409.25
Hydrophobic surface: 630.184	Hydrophilic surface: 88.462

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.