MMsINC Database Search


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

MMsINC code: MMs01168346

Type: Neutral
Formula: C₁₆H₁₈N₂O₂S

SMILES:

S1CCN(C(=O)Nc2c(cccc2C)C)C1c1occc1

InChI:

InChI=1/C16H18N2O2S/c1-11-5-3-6-12(2)14(11)17-16(19)18-8-10-21-15(18)13-7-4-9-20-13/h3-7,9,15H,8,10H2,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5681 kcal/mol

Physical Properties
Molecular Weight: 302.398 g/mol	logS: -4.18406	SlogP: 4.27144	Reactive groups: 0

Topological Properties
Globularity: 0.282796	Sterimol/B1: 2.11188	Sterimol/B2: 5.23181	Sterimol/B3: 5.36506
Sterimol/B4: 6.90275	Sterimol/L: 13.1847

Surface and Volume Properties
Accessible surface: 527.341	Positive charged surface: 315.677	Negative charged surface: 211.663	Volume: 291.25
Hydrophobic surface: 467.326	Hydrophilic surface: 60.015

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.