MMsINC Database Search


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

MMsINC code: MMs02555824

Type: Neutral
Formula: C₁₈H₂₁IN₂O₂S

SMILES:

Ic1ccc(S(=O)(=O)N2CCN(CC2)c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C18H21IN2O2S/c1-14-3-6-17(13-15(14)2)20-9-11-21(12-10-20)24(22,23)18-7-4-16(19)5-8-18/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.831 kcal/mol

Physical Properties
Molecular Weight: 456.348 g/mol	logS: -5.10839	SlogP: 3.41894	Reactive groups: 0

Topological Properties
Globularity: 0.0420455	Sterimol/B1: 3.46842	Sterimol/B2: 4.34514	Sterimol/B3: 4.39729
Sterimol/B4: 4.75668	Sterimol/L: 19.351

Surface and Volume Properties
Accessible surface: 621.697	Positive charged surface: 320.043	Negative charged surface: 301.654	Volume: 349.625
Hydrophobic surface: 555.248	Hydrophilic surface: 66.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.