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MMsINC code: MMs01374120

Type: Neutral
Formula: C₁₆H₂₂IN₃O₄S

SMILES:

Ic1ccc(NC(=O)CN(CC(=O)NC2CCS(=O)(=O)C2)CC)cc1

InChI:

InChI=1/C16H22IN3O4S/c1-2-20(9-15(21)18-13-5-3-12(17)4-6-13)10-16(22)19-14-7-8-25(23,24)11-14/h3-6,14H,2,7-11H2,1H3,(H,18,21)(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4873 kcal/mol

Physical Properties
Molecular Weight: 479.339 g/mol	logS: -3.43794	SlogP: 0.8549	Reactive groups: 0

Topological Properties
Globularity: 0.079342	Sterimol/B1: 2.41567	Sterimol/B2: 3.32111	Sterimol/B3: 4.48635
Sterimol/B4: 8.30186	Sterimol/L: 20.1318

Surface and Volume Properties
Accessible surface: 670.061	Positive charged surface: 362.401	Negative charged surface: 307.661	Volume: 355.875
Hydrophobic surface: 501.678	Hydrophilic surface: 168.383

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01374121
ENAMINE-ZINC03327208