MMsINC Database Search


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MMsINC code: MMs01263019

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H23ClN2O5S/c21-18-14-17(29(25,26)23-10-12-27-13-11-23)6-7-19(18)28-15-20(24)22-9-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2942 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.37653	SlogP: 2.09857	Reactive groups: 0

Topological Properties
Globularity: 0.0327662	Sterimol/B1: 3.14073	Sterimol/B2: 4.5399	Sterimol/B3: 4.95384
Sterimol/B4: 5.53535	Sterimol/L: 22.6367

Surface and Volume Properties
Accessible surface: 719.372	Positive charged surface: 429.91	Negative charged surface: 289.462	Volume: 387.875
Hydrophobic surface: 594.884	Hydrophilic surface: 124.488

Pharmacophoric Properties
Hydrogen bond donors: 1	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.