MMsINC Database Search


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MMsINC code: MMs00908130

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₅S

SMILES:

Clc1cc(NC(=O)c2oc3c(cc(S(=O)(=O)N4CCOCC4)cc3)c2C)ccc1

InChI:

InChI=1/C20H19ClN2O5S/c1-13-17-12-16(29(25,26)23-7-9-27-10-8-23)5-6-18(17)28-19(13)20(24)22-15-4-2-3-14(21)11-15/h2-6,11-12H,7-10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4054 kcal/mol

Physical Properties
Molecular Weight: 434.9 g/mol	logS: -6.05292	SlogP: 3.66782	Reactive groups: 0

Topological Properties
Globularity: 0.0401136	Sterimol/B1: 2.78179	Sterimol/B2: 2.88486	Sterimol/B3: 4.90966
Sterimol/B4: 6.9498	Sterimol/L: 19.8254

Surface and Volume Properties
Accessible surface: 667.56	Positive charged surface: 382.21	Negative charged surface: 279.841	Volume: 369.375
Hydrophobic surface: 556.911	Hydrophilic surface: 110.649

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.