MMsINC Database Search


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MMsINC code: MMs00276809

Type: Neutral
Formula: C₁₁H₁₃N₂S+

SMILES:

S(CC=C)c1[nH+]c2cc(ccc2[nH]1)C

InChI:

InChI=1/C11H12N2S/c1-3-6-14-11-12-9-5-4-8(2)7-10(9)13-11/h3-5,7H,1,6H2,2H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.45907 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -4.37348	SlogP: 2.56852	Reactive groups: 0

Topological Properties
Globularity: 0.0348733	Sterimol/B1: 2.21504	Sterimol/B2: 2.89086	Sterimol/B3: 4.10315
Sterimol/B4: 5.1004	Sterimol/L: 15.1307

Surface and Volume Properties
Accessible surface: 445.205	Positive charged surface: 277.284	Negative charged surface: 167.922	Volume: 208.75
Hydrophobic surface: 281.964	Hydrophilic surface: 163.241

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

MMs00276810
ASINEX-ZINC02715341