MMsINC Database Search


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

MMsINC code: MMs01491215

Type: Neutral
Formula: C₁₈H₁₉IN₂O₃S

SMILES:

Ic1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1C

InChI:

InChI=1/C18H19IN2O3S/c1-13-4-7-15(12-17(13)19)20-18(22)14-5-8-16(9-6-14)25(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9772 kcal/mol

Physical Properties
Molecular Weight: 470.331 g/mol	logS: -4.9728	SlogP: 3.63642	Reactive groups: 0

Topological Properties
Globularity: 0.0492096	Sterimol/B1: 3.50062	Sterimol/B2: 3.75796	Sterimol/B3: 5.05215
Sterimol/B4: 5.39448	Sterimol/L: 18.6231

Surface and Volume Properties
Accessible surface: 638.621	Positive charged surface: 330.714	Negative charged surface: 307.907	Volume: 351.25
Hydrophobic surface: 542.49	Hydrophilic surface: 96.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.