MMsINC Database Search


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MMsINC code: MMs01518487

Type: Neutral
Formula: C₂₂H₂₉ClN₃O₃S+

SMILES:

Clc1ccccc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)CC1

InChI:

InChI=1/C22H28ClN3O3S/c1-22(2,3)17-8-10-18(11-9-17)30(28,29)26-14-12-25(13-15-26)16-21(27)24-20-7-5-4-6-19(20)23/h4-11H,12-16H2,1-3H3,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.297 kcal/mol

Physical Properties
Molecular Weight: 451.011 g/mol	logS: -6.07108	SlogP: 2.1654	Reactive groups: 0

Topological Properties
Globularity: 0.15916	Sterimol/B1: 1.97991	Sterimol/B2: 3.68765	Sterimol/B3: 4.35285
Sterimol/B4: 11.9726	Sterimol/L: 15.1543

Surface and Volume Properties
Accessible surface: 639.449	Positive charged surface: 386.381	Negative charged surface: 253.068	Volume: 424.5
Hydrophobic surface: 497.826	Hydrophilic surface: 141.623

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01518488
ENAMINE-ZINC03588518