MMsINC Database Search


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MMsINC code: MMs03210553

Type: Ionized
Formula: C₁₀H₁₆NS+

SMILES:

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

InChI:

InChI=1/C10H15NS/c1-11(2)8-10(12)9-6-4-3-5-7-9/h3-7,10,12H,8H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8438 kcal/mol

Physical Properties
Molecular Weight: 182.311 g/mol	logS: -2.2204	SlogP: 0.8975	Reactive groups: 1

Topological Properties
Globularity: 0.0944252	Sterimol/B1: 2.44894	Sterimol/B2: 2.61676	Sterimol/B3: 4.88596
Sterimol/B4: 5.12461	Sterimol/L: 12.563

Surface and Volume Properties
Accessible surface: 406.501	Positive charged surface: 279.563	Negative charged surface: 126.939	Volume: 201.125
Hydrophobic surface: 312.617	Hydrophilic surface: 93.884

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

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:

MMs03210552
PUBCHEM-ZINC05138548