MMsINC Database Search


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MMsINC code: MMs00176367

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₅S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1

InChI:

InChI=1/C16H17ClN2O5S2/c17-13-1-5-15(6-2-13)25(20,21)18-14-3-7-16(8-4-14)26(22,23)19-9-11-24-12-10-19/h1-8,18H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5715 kcal/mol

Physical Properties
Molecular Weight: 416.906 g/mol	logS: -3.98605	SlogP: 2.1617	Reactive groups: 0

Topological Properties
Globularity: 0.105121	Sterimol/B1: 2.4764	Sterimol/B2: 4.08728	Sterimol/B3: 5.06714
Sterimol/B4: 6.449	Sterimol/L: 16.1054

Surface and Volume Properties
Accessible surface: 603.62	Positive charged surface: 320.04	Negative charged surface: 283.58	Volume: 336.125
Hydrophobic surface: 456.324	Hydrophilic surface: 147.296

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.