MMsINC Database Search


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MMsINC code: MMs01058271

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₃S

SMILES:

Clc1ccccc1CS(=O)(=O)c1c2c(n(c1)CC(=O)NC(C)(C)C)cccc2

InChI:

InChI=1/C21H23ClN2O3S/c1-21(2,3)23-20(25)13-24-12-19(16-9-5-7-11-18(16)24)28(26,27)14-15-8-4-6-10-17(15)22/h4-12H,13-14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.726 kcal/mol

Physical Properties
Molecular Weight: 418.945 g/mol	logS: -5.36587	SlogP: 4.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0667346	Sterimol/B1: 2.82303	Sterimol/B2: 3.27743	Sterimol/B3: 4.74942
Sterimol/B4: 8.86439	Sterimol/L: 18.2617

Surface and Volume Properties
Accessible surface: 665.528	Positive charged surface: 357.596	Negative charged surface: 303.639	Volume: 385.375
Hydrophobic surface: 529.071	Hydrophilic surface: 136.457

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.