MMsINC Database Search


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MMsINC code: MMs03235500

Type: Ionized
Formula: C₁₀H₁₆NS+

SMILES:

SC(C([NH2+]C)C)c1ccccc1

InChI:

InChI=1/C10H15NS/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8197 kcal/mol

Physical Properties
Molecular Weight: 182.311 g/mol	logS: -2.41666	SlogP: 1.3347	Reactive groups: 1

Topological Properties
Globularity: 0.225572	Sterimol/B1: 3.5108	Sterimol/B2: 3.66014	Sterimol/B3: 4.10075
Sterimol/B4: 5.43324	Sterimol/L: 11.1954

Surface and Volume Properties
Accessible surface: 403.225	Positive charged surface: 263.152	Negative charged surface: 140.073	Volume: 199.75
Hydrophobic surface: 294.389	Hydrophilic surface: 108.836

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

Parent related molecule:

MMs03235499
PUBCHEM-ZINC05298947