MMsINC Database Search


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MMsINC code: MMs00067897

Type: Neutral
Formula: C₁₀H₁₂NS+

SMILES:

s1c2c(cc1C[NH2+]C)cccc2

InChI:

InChI=1/C10H11NS/c1-11-7-9-6-8-4-2-3-5-10(8)12-9/h2-6,11H,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6588 kcal/mol

Physical Properties
Molecular Weight: 178.279 g/mol	logS: -2.75434	SlogP: 1.8609	Reactive groups: 0

Topological Properties
Globularity: 0.0394073	Sterimol/B1: 2.4404	Sterimol/B2: 3.38749	Sterimol/B3: 3.92079
Sterimol/B4: 4.01547	Sterimol/L: 12.8012

Surface and Volume Properties
Accessible surface: 392.256	Positive charged surface: 258.497	Negative charged surface: 127.713	Volume: 181.5
Hydrophobic surface: 330.642	Hydrophilic surface: 61.614

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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

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Ions/Tautomers related molecules

MMs00067898
ASINEX-ZINC00064947