MMsINC Database Search


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MMsINC code: MMs01626480

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₄S₂

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2)cc1

InChI:

InChI=1/C16H17ClN2O4S2/c17-13-6-8-15(9-7-13)24(20,21)18-14-4-3-5-16(12-14)25(22,23)19-10-1-2-11-19/h3-9,12,18H,1-2,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7493 kcal/mol

Physical Properties
Molecular Weight: 400.907 g/mol	logS: -4.24695	SlogP: 2.9253	Reactive groups: 0

Topological Properties
Globularity: 0.215259	Sterimol/B1: 2.097	Sterimol/B2: 2.57526	Sterimol/B3: 5.72453
Sterimol/B4: 9.6804	Sterimol/L: 12.9705

Surface and Volume Properties
Accessible surface: 561.107	Positive charged surface: 280.501	Negative charged surface: 280.606	Volume: 329.75
Hydrophobic surface: 423.409	Hydrophilic surface: 137.698

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.