MMsINC Database Search


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

MMsINC code: MMs00069526

Type: Neutral
Formula: C₁₅H₁₇NOS

SMILES:

s1cccc1C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C15H17NOS/c1-12(9-10-13-6-3-2-4-7-13)16-15(17)14-8-5-11-18-14/h2-8,11-12H,9-10H2,1H3,(H,16,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0642 kcal/mol

Physical Properties
Molecular Weight: 259.373 g/mol	logS: -3.69603	SlogP: 3.49917	Reactive groups: 0

Topological Properties
Globularity: 0.0674723	Sterimol/B1: 2.28363	Sterimol/B2: 2.50571	Sterimol/B3: 4.24365
Sterimol/B4: 7.64569	Sterimol/L: 15.7287

Surface and Volume Properties
Accessible surface: 516.792	Positive charged surface: 271.759	Negative charged surface: 245.033	Volume: 261.875
Hydrophobic surface: 462.149	Hydrophilic surface: 54.643

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

Ions/Tautomers related molecules: no related molecules available.