MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03793974

Type: Ionized
Formula: C₁₄H₁₆NOS+

SMILES:

S(c1ccccc1C[NH3+])c1cc(OC)ccc1

InChI:

InChI=1/C14H15NOS/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-9H,10,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0626 kcal/mol

Physical Properties
Molecular Weight: 246.354 g/mol	logS: -3.92105	SlogP: 2.8547	Reactive groups: 0

Topological Properties
Globularity: 0.184959	Sterimol/B1: 2.56824	Sterimol/B2: 4.51006	Sterimol/B3: 4.98687
Sterimol/B4: 6.62511	Sterimol/L: 12.9409

Surface and Volume Properties
Accessible surface: 485.134	Positive charged surface: 334.318	Negative charged surface: 150.815	Volume: 251.625
Hydrophobic surface: 384.57	Hydrophilic surface: 100.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs03793973
PUBCHEM-ZINC06556107