MMsINC Database Search


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

MMsINC code: MMs01397689

Type: Neutral
Formula: C₁₂H₁₀INOS

SMILES:

Ic1cc(ccc1)C(=O)NCc1sccc1

InChI:

InChI=1/C12H10INOS/c13-10-4-1-3-9(7-10)12(15)14-8-11-5-2-6-16-11/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8187 kcal/mol

Physical Properties
Molecular Weight: 343.188 g/mol	logS: -4.0971	SlogP: 3.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0426607	Sterimol/B1: 3.29741	Sterimol/B2: 3.8771	Sterimol/B3: 3.91768
Sterimol/B4: 6.46978	Sterimol/L: 13.9096

Surface and Volume Properties
Accessible surface: 480.921	Positive charged surface: 186.115	Negative charged surface: 294.806	Volume: 239.75
Hydrophobic surface: 434.391	Hydrophilic surface: 46.53

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