MMsINC Database Search


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

MMsINC code: MMs02951268

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)CC)c1ccccc1

InChI:

InChI=1/C18H22N2O3S/c1-2-20(24(22,23)17-11-7-4-8-12-17)15-18(21)19-14-13-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5347 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.62759	SlogP: 2.05607	Reactive groups: 0

Topological Properties
Globularity: 0.0445072	Sterimol/B1: 2.55381	Sterimol/B2: 2.81582	Sterimol/B3: 5.02041
Sterimol/B4: 7.2901	Sterimol/L: 19.1762

Surface and Volume Properties
Accessible surface: 613.599	Positive charged surface: 358.578	Negative charged surface: 255.021	Volume: 334.625
Hydrophobic surface: 497.243	Hydrophilic surface: 116.356

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.