MMsINC Database Search


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

MMsINC code: MMs02690133

Type: Neutral
Formula: C₁₁H₉IN₂S

SMILES:

Ic1cccnc1Sc1ncc(cc1)C

InChI:

InChI=1/C11H9IN2S/c1-8-4-5-10(14-7-8)15-11-9(12)3-2-6-13-11/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7113 kcal/mol

Physical Properties
Molecular Weight: 328.177 g/mol	logS: -3.48837	SlogP: 3.54082	Reactive groups: 0

Topological Properties
Globularity: 0.00605898	Sterimol/B1: 2.36031	Sterimol/B2: 2.51222	Sterimol/B3: 3.06108
Sterimol/B4: 6.35614	Sterimol/L: 13.4479

Surface and Volume Properties
Accessible surface: 451.94	Positive charged surface: 234.5	Negative charged surface: 217.439	Volume: 226.625
Hydrophobic surface: 405.987	Hydrophilic surface: 45.953

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.