MMsINC Database Search


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MMsINC code: MMs00440983

Type: Neutral
Formula: C₁₅H₁₉ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(=O)NC1CC1

InChI:

InChI=1/C15H19ClN2O5S/c16-13-9-12(24(20,21)18-5-7-22-8-6-18)3-4-14(13)23-10-15(19)17-11-1-2-11/h3-4,9,11H,1-2,5-8,10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2367 kcal/mol

Physical Properties
Molecular Weight: 374.845 g/mol	logS: -3.09954	SlogP: 1.0183	Reactive groups: 0

Topological Properties
Globularity: 0.0416769	Sterimol/B1: 3.01056	Sterimol/B2: 4.2139	Sterimol/B3: 4.73187
Sterimol/B4: 5.94435	Sterimol/L: 18.7609

Surface and Volume Properties
Accessible surface: 611.761	Positive charged surface: 377.659	Negative charged surface: 234.101	Volume: 320.625
Hydrophobic surface: 448.408	Hydrophilic surface: 163.353

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.