MMsINC Database Search


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

MMsINC code: MMs02858405

Type: Ionized
Formula: C₁₄H₁₈NOS+

SMILES:

s1cc(c2c1cccc2)C(O)C[NH+]1CCCC1

InChI:

InChI=1/C14H17NOS/c16-13(9-15-7-3-4-8-15)12-10-17-14-6-2-1-5-11(12)14/h1-2,5-6,10,13,16H,3-4,7-9H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3532 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -3.08221	SlogP: 1.7089	Reactive groups: 0

Topological Properties
Globularity: 0.0701278	Sterimol/B1: 2.4932	Sterimol/B2: 2.80826	Sterimol/B3: 3.80458
Sterimol/B4: 6.34403	Sterimol/L: 14.3743

Surface and Volume Properties
Accessible surface: 475.098	Positive charged surface: 317.799	Negative charged surface: 153.228	Volume: 249.75
Hydrophobic surface: 418.791	Hydrophilic surface: 56.307

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

MMs02858404
PUBCHEM-ZINC02029155