MMsINC Database Search


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

MMsINC code: MMs00852425

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NCCC1=Cc2c(NC1=O)c(OC)ccc2OC)CC

InChI:

InChI=1/C15H20N2O5S/c1-4-23(19,20)16-8-7-10-9-11-12(21-2)5-6-13(22-3)14(11)17-15(10)18/h5-6,9,16H,4,7-8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9829 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.34313	SlogP: 1.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0801761	Sterimol/B1: 2.21154	Sterimol/B2: 4.84135	Sterimol/B3: 5.89292
Sterimol/B4: 6.79161	Sterimol/L: 16.4125

Surface and Volume Properties
Accessible surface: 585.019	Positive charged surface: 410.767	Negative charged surface: 174.253	Volume: 304
Hydrophobic surface: 410.139	Hydrophilic surface: 174.88

Pharmacophoric Properties
Hydrogen bond donors: 2	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.