MMsINC Database Search


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

MMsINC code: MMs00527216

Type: Neutral
Formula: C₁₈H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)N)cccc2)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C18H20N2O5S/c1-24-16-8-7-14(10-17(16)25-2)26(22,23)20-11-13-6-4-3-5-12(13)9-15(20)18(19)21/h3-8,10,15H,9,11H2,1-2H3,(H2,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.931 kcal/mol

Physical Properties
Molecular Weight: 376.433 g/mol	logS: -3.62953	SlogP: 1.57107	Reactive groups: 0

Topological Properties
Globularity: 0.346032	Sterimol/B1: 2.48848	Sterimol/B2: 5.5211	Sterimol/B3: 6.54187
Sterimol/B4: 7.17869	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 576.417	Positive charged surface: 399.398	Negative charged surface: 177.02	Volume: 331.875
Hydrophobic surface: 430.848	Hydrophilic surface: 145.569

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.