MMsINC Database Search


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

MMsINC code: MMs01362079

Type: Neutral
Formula: C₁₆H₂₂N₂O₂S

SMILES:

S(C(C(=O)NC1CCCC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O2S/c1-11(16(20)18-13-5-3-4-6-13)21-15-9-7-14(8-10-15)17-12(2)19/h7-11,13H,3-6H2,1-2H3,(H,17,19)(H,18,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2362 kcal/mol

Physical Properties
Molecular Weight: 306.43 g/mol	logS: -4.07143	SlogP: 3.1844	Reactive groups: 0

Topological Properties
Globularity: 0.0590338	Sterimol/B1: 2.39675	Sterimol/B2: 2.55159	Sterimol/B3: 4.11749
Sterimol/B4: 8.33884	Sterimol/L: 16.5271

Surface and Volume Properties
Accessible surface: 574.644	Positive charged surface: 365.76	Negative charged surface: 208.884	Volume: 302
Hydrophobic surface: 446.717	Hydrophilic surface: 127.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.