MMsINC Database Search


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MMsINC code: MMs03371062

Type: Ionized
Formula: C₁₄H₁₆NS+

SMILES:

SCc1ccccc1-c1cc(ccc1)C[NH3+]

InChI:

InChI=1/C14H15NS/c15-9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-16/h1-8,16H,9-10,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1734 kcal/mol

Physical Properties
Molecular Weight: 230.355 g/mol	logS: -4.41381	SlogP: 3.0581	Reactive groups: 1

Topological Properties
Globularity: 0.228181	Sterimol/B1: 2.75363	Sterimol/B2: 3.57059	Sterimol/B3: 5.69511
Sterimol/B4: 6.26516	Sterimol/L: 12.4643

Surface and Volume Properties
Accessible surface: 470.645	Positive charged surface: 313.701	Negative charged surface: 156.122	Volume: 242.125
Hydrophobic surface: 341.788	Hydrophilic surface: 128.857

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

search links for this molecule:

Parent related molecule:

MMs03371061
PUBCHEM-ZINC05751775