MMsINC Database Search


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

MMsINC code: MMs00095264

Type: Neutral
Formula: C₁₀H₁₁N₂S+

SMILES:

S1CCCn2c3c([nH+]c12)cccc3

InChI:

InChI=1/C10H10N2S/c1-2-5-9-8(4-1)11-10-12(9)6-3-7-13-10/h1-2,4-5H,3,6-7H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.630527 kcal/mol

Physical Properties
Molecular Weight: 191.278 g/mol	logS: -3.64795	SlogP: 2.2176	Reactive groups: 0

Topological Properties
Globularity: 0.0366369	Sterimol/B1: 2.87054	Sterimol/B2: 2.99752	Sterimol/B3: 3.94539
Sterimol/B4: 4.17011	Sterimol/L: 12.0496

Surface and Volume Properties
Accessible surface: 374.179	Positive charged surface: 248.328	Negative charged surface: 125.851	Volume: 185.25
Hydrophobic surface: 276.369	Hydrophilic surface: 97.81

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00095265
ASINEX-ZINC00233379