MMsINC Database Search


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

MMsINC code: MMs00983613

Type: Neutral
Formula: C₁₇H₂₂N₂O₂S

SMILES:

S1CCC(=O)N(c2c1cccc2)CC(=O)NC1CCCCC1

InChI:

InChI=1/C17H22N2O2S/c20-16(18-13-6-2-1-3-7-13)12-19-14-8-4-5-9-15(14)22-11-10-17(19)21/h4-5,8-9,13H,1-3,6-7,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8308 kcal/mol

Physical Properties
Molecular Weight: 318.441 g/mol	logS: -4.17685	SlogP: 2.9643	Reactive groups: 0

Topological Properties
Globularity: 0.122438	Sterimol/B1: 2.55897	Sterimol/B2: 2.86993	Sterimol/B3: 5.30414
Sterimol/B4: 7.2029	Sterimol/L: 14.097

Surface and Volume Properties
Accessible surface: 557.926	Positive charged surface: 384.355	Negative charged surface: 173.571	Volume: 308
Hydrophobic surface: 466.367	Hydrophilic surface: 91.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.