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MMsINC code: MMs01513257

Type: Neutral
Formula: C₁₇H₁₈IN₃O₄S

SMILES:

Ic1ccccc1C(=O)NCC(=O)NCCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H18IN3O4S/c18-15-4-2-1-3-14(15)17(23)21-11-16(22)20-10-9-12-5-7-13(8-6-12)26(19,24)25/h1-8H,9-11H2,(H,20,22)(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4422 kcal/mol

Physical Properties
Molecular Weight: 487.318 g/mol	logS: -4.75108	SlogP: 1.02727	Reactive groups: 0

Topological Properties
Globularity: 0.0230948	Sterimol/B1: 2.54987	Sterimol/B2: 3.60775	Sterimol/B3: 3.63717
Sterimol/B4: 7.15467	Sterimol/L: 21.8707

Surface and Volume Properties
Accessible surface: 675.528	Positive charged surface: 341.681	Negative charged surface: 333.848	Volume: 353.75
Hydrophobic surface: 462.797	Hydrophilic surface: 212.731

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01513258
ENAMINE-ZINC03569815