MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01513258

Type: Ionized
Formula: C₁₇H₁₇IN₃O₄S-

SMILES:

Ic1ccccc1C(=O)NCC(=O)NCCc1ccc(S(=O)([O-])=[NH])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,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7874 kcal/mol

Physical Properties
Molecular Weight: 486.31 g/mol	logS: -4.77547	SlogP: 1.35147	Reactive groups: 0

Topological Properties
Globularity: 0.0463348	Sterimol/B1: 2.53165	Sterimol/B2: 2.8703	Sterimol/B3: 5.67564
Sterimol/B4: 5.9911	Sterimol/L: 21.4147

Surface and Volume Properties
Accessible surface: 681.621	Positive charged surface: 306.552	Negative charged surface: 375.069	Volume: 355.75
Hydrophobic surface: 485.465	Hydrophilic surface: 196.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs01513257
ENAMINE-ZINC03569815