MMsINC Database Search


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MMsINC code: MMs00753795

Type: Neutral
Formula: C₁₆H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)N1CCCCC1

InChI:

InChI=1/C16H23ClN2O4S/c1-12(2)18-24(21,22)13-6-7-15(14(17)10-13)23-11-16(20)19-8-4-3-5-9-19/h6-7,10,12,18H,3-5,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8472 kcal/mol

Physical Properties
Molecular Weight: 374.889 g/mol	logS: -3.48268	SlogP: 2.418	Reactive groups: 0

Topological Properties
Globularity: 0.0661474	Sterimol/B1: 3.31603	Sterimol/B2: 3.98494	Sterimol/B3: 5.39589
Sterimol/B4: 5.62	Sterimol/L: 17.8919

Surface and Volume Properties
Accessible surface: 617.795	Positive charged surface: 373.554	Negative charged surface: 244.241	Volume: 333
Hydrophobic surface: 460.702	Hydrophilic surface: 157.093

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.