MMsINC Database Search


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MMsINC code: MMs02765061

Type: Neutral
Formula: C₁₅H₂₁ClN₂O₅S

SMILES:

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

InChI:

InChI=1/C15H21ClN2O5S/c1-11(2)17-24(20,21)12-3-4-14(13(16)9-12)23-10-15(19)18-5-7-22-8-6-18/h3-4,9,11,17H,5-8,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9607 kcal/mol

Physical Properties
Molecular Weight: 376.861 g/mol	logS: -3.02001	SlogP: 1.2643	Reactive groups: 0

Topological Properties
Globularity: 0.0767454	Sterimol/B1: 2.80314	Sterimol/B2: 3.56664	Sterimol/B3: 6.02202
Sterimol/B4: 6.28868	Sterimol/L: 17.9591

Surface and Volume Properties
Accessible surface: 601.068	Positive charged surface: 370.094	Negative charged surface: 230.974	Volume: 325.625
Hydrophobic surface: 432.266	Hydrophilic surface: 168.802

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.