MMsINC Database Search


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

MMsINC code: MMs00431210

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1C(=O)NCC1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H22N2O3S2/c1-14-4-6-16(7-5-14)25(22,23)20-10-8-15(9-11-20)13-19-18(21)17-3-2-12-24-17/h2-7,12,15H,8-11,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.043 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.14821	SlogP: 2.88722	Reactive groups: 0

Topological Properties
Globularity: 0.110223	Sterimol/B1: 2.20957	Sterimol/B2: 3.7886	Sterimol/B3: 4.43954
Sterimol/B4: 8.5389	Sterimol/L: 17.2633

Surface and Volume Properties
Accessible surface: 621.555	Positive charged surface: 344.743	Negative charged surface: 276.812	Volume: 345.5
Hydrophobic surface: 523.099	Hydrophilic surface: 98.456

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.