MMsINC Database Search


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MMsINC code: MMs02522681

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)NC(C)c2ccccc2)ccc1OCC(=O)N1CCOCC1

InChI:

InChI=1/C20H23ClN2O5S/c1-15(16-5-3-2-4-6-16)22-29(25,26)17-7-8-19(18(21)13-17)28-14-20(24)23-9-11-27-12-10-23/h2-8,13,15,22H,9-12,14H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3741 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.4607	SlogP: 2.7126	Reactive groups: 0

Topological Properties
Globularity: 0.0822668	Sterimol/B1: 4.19771	Sterimol/B2: 4.39272	Sterimol/B3: 5.08177
Sterimol/B4: 7.31619	Sterimol/L: 17.8116

Surface and Volume Properties
Accessible surface: 692.896	Positive charged surface: 402.061	Negative charged surface: 290.835	Volume: 384.625
Hydrophobic surface: 554.294	Hydrophilic surface: 138.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.