MMsINC Database Search


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MMsINC code: MMs02775373

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCc1occc1

InChI:

InChI=1/C21H21ClN2O4S/c1-16-8-10-19(11-9-16)29(26,27)24(14-17-5-2-3-7-20(17)22)15-21(25)23-13-18-6-4-12-28-18/h2-12H,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.982 kcal/mol

Physical Properties
Molecular Weight: 432.928 g/mol	logS: -5.96659	SlogP: 4.28152	Reactive groups: 0

Topological Properties
Globularity: 0.0956556	Sterimol/B1: 2.37347	Sterimol/B2: 2.55536	Sterimol/B3: 5.13363
Sterimol/B4: 12.3777	Sterimol/L: 14.6273

Surface and Volume Properties
Accessible surface: 669.51	Positive charged surface: 353.165	Negative charged surface: 316.345	Volume: 386.75
Hydrophobic surface: 577.481	Hydrophilic surface: 92.029

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.