MMsINC Database Search


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MMsINC code: MMs00895589

Type: Ionized
Formula: C₁₇H₂₆ClN₂O₄S+

SMILES:

Clc1ccc(cc1)CS(=O)(=O)CCC(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C17H25ClN2O4S/c18-16-4-2-15(3-5-16)14-25(22,23)13-6-17(21)19-7-1-8-20-9-11-24-12-10-20/h2-5H,1,6-14H2,(H,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8748 kcal/mol

Physical Properties
Molecular Weight: 389.924 g/mol	logS: -2.62514	SlogP: 0.3327	Reactive groups: 0

Topological Properties
Globularity: 0.0242914	Sterimol/B1: 2.78265	Sterimol/B2: 3.7903	Sterimol/B3: 3.95388
Sterimol/B4: 5.31822	Sterimol/L: 22.9205

Surface and Volume Properties
Accessible surface: 681.218	Positive charged surface: 456.215	Negative charged surface: 225.004	Volume: 361.125
Hydrophobic surface: 540.706	Hydrophilic surface: 140.512

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00895588
CHEMDIV-ZINC02941317