MMsINC Database Search


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

MMsINC code: MMs00160244

Type: Neutral
Formula: C₁₈H₂₁NO₅S

SMILES:

S(=O)(=O)(N1CCc2cc(OC)c(OC)cc2C1)c1ccc(OC)cc1

InChI:

InChI=1/C18H21NO5S/c1-22-15-4-6-16(7-5-15)25(20,21)19-9-8-13-10-17(23-2)18(24-3)11-14(13)12-19/h4-7,10-11H,8-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3233 kcal/mol

Physical Properties
Molecular Weight: 363.434 g/mol	logS: -3.40135	SlogP: 2.72577	Reactive groups: 0

Topological Properties
Globularity: 0.0446374	Sterimol/B1: 2.22326	Sterimol/B2: 4.34691	Sterimol/B3: 5.6658
Sterimol/B4: 5.70382	Sterimol/L: 18.6367

Surface and Volume Properties
Accessible surface: 604.736	Positive charged surface: 435.64	Negative charged surface: 169.096	Volume: 330.625
Hydrophobic surface: 522.188	Hydrophilic surface: 82.548

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.