MMsINC Database Search


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

MMsINC code: MMs02886542

Type: Neutral
Formula: C₂₁H₁₆IN₃OS

SMILES:

Ic1cc(ccc1)-c1nc([nH]c1-c1ccncc1)-c1ccc(S(=O)C)cc1

InChI:

InChI=1/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4343 kcal/mol

Physical Properties
Molecular Weight: 485.349 g/mol	logS: -7.48867	SlogP: 5.1477	Reactive groups: 0

Topological Properties
Globularity: 0.0433337	Sterimol/B1: 2.34047	Sterimol/B2: 4.56994	Sterimol/B3: 6.08226
Sterimol/B4: 7.68126	Sterimol/L: 16.9483

Surface and Volume Properties
Accessible surface: 665.527	Positive charged surface: 358.327	Negative charged surface: 307.2	Volume: 372.875
Hydrophobic surface: 577.116	Hydrophilic surface: 88.411

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.