MMsINC Database Search


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MMsINC code: MMs01058272

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₄S

SMILES:

Clc1ccccc1CS(=O)(=O)c1c2c(n(c1)CC(=O)NCCOC)cccc2

InChI:

InChI=1/C20H21ClN2O4S/c1-27-11-10-22-20(24)13-23-12-19(16-7-3-5-9-18(16)23)28(25,26)14-15-6-2-4-8-17(15)21/h2-9,12H,10-11,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.901 kcal/mol

Physical Properties
Molecular Weight: 420.917 g/mol	logS: -4.52688	SlogP: 3.564	Reactive groups: 0

Topological Properties
Globularity: 0.0394229	Sterimol/B1: 3.10785	Sterimol/B2: 3.91307	Sterimol/B3: 4.56876
Sterimol/B4: 7.04175	Sterimol/L: 20.3891

Surface and Volume Properties
Accessible surface: 679.697	Positive charged surface: 410.229	Negative charged surface: 265.524	Volume: 375
Hydrophobic surface: 572.794	Hydrophilic surface: 106.903

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: 1

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Ions/Tautomers related molecules: no related molecules available.