MMsINC Database Search


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

MMsINC code: MMs00448035

Type: Neutral
Formula: C₁₅H₂₀N₂O₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC(C(OC)=O)C

InChI:

InChI=1/C15H20N2O6S/c1-11(15(19)22-2)16-14(18)12-3-5-13(6-4-12)24(20,21)17-7-9-23-10-8-17/h3-6,11H,7-10H2,1-2H3,(H,16,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8847 kcal/mol

Physical Properties
Molecular Weight: 356.399 g/mol	logS: -2.47143	SlogP: -0.0012	Reactive groups: 0

Topological Properties
Globularity: 0.0462437	Sterimol/B1: 2.94882	Sterimol/B2: 3.68674	Sterimol/B3: 4.18487
Sterimol/B4: 6.11269	Sterimol/L: 18.0283

Surface and Volume Properties
Accessible surface: 592.35	Positive charged surface: 405.283	Negative charged surface: 187.067	Volume: 312.875
Hydrophobic surface: 434.803	Hydrophilic surface: 157.547

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.