MMsINC Database Search


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

MMsINC code: MMs00838080

Type: Neutral
Formula: C₁₈H₂₃NO₄S

SMILES:

S(=O)(=O)(NCc1ccc(OC)cc1)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C18H23NO4S/c1-14(2)13-23-17-8-10-18(11-9-17)24(20,21)19-12-15-4-6-16(22-3)7-5-15/h4-11,14,19H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.789 kcal/mol

Physical Properties
Molecular Weight: 349.451 g/mol	logS: -3.82227	SlogP: 3.4749	Reactive groups: 0

Topological Properties
Globularity: 0.0461323	Sterimol/B1: 3.32097	Sterimol/B2: 4.26113	Sterimol/B3: 4.49234
Sterimol/B4: 5.83647	Sterimol/L: 20.3516

Surface and Volume Properties
Accessible surface: 630.959	Positive charged surface: 406.099	Negative charged surface: 224.861	Volume: 333.25
Hydrophobic surface: 489.828	Hydrophilic surface: 141.131

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.