MMsINC Database Search


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MMsINC code: MMs02765692

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H23ClN2O4S/c1-14(2)22-28(25,26)17-7-8-19(18(21)11-17)27-13-20(24)23-10-9-15-5-3-4-6-16(15)12-23/h3-8,11,14,22H,9-10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8371 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.6803	SlogP: 3.25677	Reactive groups: 0

Topological Properties
Globularity: 0.0706708	Sterimol/B1: 2.82157	Sterimol/B2: 3.9926	Sterimol/B3: 6.06298
Sterimol/B4: 7.05376	Sterimol/L: 18.4065

Surface and Volume Properties
Accessible surface: 674.492	Positive charged surface: 372.482	Negative charged surface: 302.011	Volume: 377.75
Hydrophobic surface: 517.902	Hydrophilic surface: 156.59

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.