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PUBCHEM-ZINC05138791

MMsINC code: MMs03210794

Type: Ionized
Formula: C₃H₁₀NS+

SMILES:

SC(C[NH3+])C

InChI:

InChI=1/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3/p+1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16896 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 92.186 g/mol	logS: -0.57318	SlogP: -0.4534	Reactive groups: 1

Topological Properties
Globularity: 0.162931	Sterimol/B1: 2.46843	Sterimol/B2: 2.78702	Sterimol/B3: 2.83496
Sterimol/B4: 4.5499	Sterimol/L: 8.25697

Surface and Volume Properties
Accessible surface: 265.528	Positive charged surface: 201.543	Negative charged surface: 63.985	Volume: 100.625
Hydrophobic surface: 128.127	Hydrophilic surface: 137.401

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

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Parent related molecule:

MMs03210793
PUBCHEM-ZINC05138791