MMsINC Database Search


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

MMsINC code: MMs00925773

Type: Neutral
Formula: C₁₅H₂₀N₂O₆S

SMILES:

S(=O)(=O)(CCC(NC(=O)C)C(=O)Nc1cc2OCCOc2cc1)C

InChI:

InChI=1/C15H20N2O6S/c1-10(18)16-12(5-8-24(2,20)21)15(19)17-11-3-4-13-14(9-11)23-7-6-22-13/h3-4,9,12H,5-8H2,1-2H3,(H,16,18)(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1507 kcal/mol

Physical Properties
Molecular Weight: 356.399 g/mol	logS: -2.32944	SlogP: 0.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0362807	Sterimol/B1: 2.0357	Sterimol/B2: 3.57687	Sterimol/B3: 3.61873
Sterimol/B4: 8.51011	Sterimol/L: 18.0409

Surface and Volume Properties
Accessible surface: 604.801	Positive charged surface: 389.279	Negative charged surface: 215.522	Volume: 310.125
Hydrophobic surface: 448.637	Hydrophilic surface: 156.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.