MMsINC Database Search


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

MMsINC code: MMs00182188

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1)C)c1cc(ccc1OC)C)C

InChI:

InChI=1/C18H22N2O4S/c1-13-5-8-15(9-6-13)19-18(21)12-20(25(4,22)23)16-11-14(2)7-10-17(16)24-3/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.162 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.29309	SlogP: 2.71674	Reactive groups: 0

Topological Properties
Globularity: 0.190517	Sterimol/B1: 3.32592	Sterimol/B2: 4.37552	Sterimol/B3: 4.83624
Sterimol/B4: 6.39606	Sterimol/L: 16.8536

Surface and Volume Properties
Accessible surface: 596.372	Positive charged surface: 372.246	Negative charged surface: 224.126	Volume: 339
Hydrophobic surface: 505.177	Hydrophilic surface: 91.195

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.