MMsINC Database Search


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

MMsINC code: MMs00177705

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1cc2OCOc2cc1)C)c1ccccc1

InChI:

InChI=1/C17H18N2O5S/c1-12(19-25(21,22)14-5-3-2-4-6-14)17(20)18-10-13-7-8-15-16(9-13)24-11-23-15/h2-9,12,19H,10-11H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4989 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.44564	SlogP: 1.6649	Reactive groups: 0

Topological Properties
Globularity: 0.0651807	Sterimol/B1: 2.60337	Sterimol/B2: 4.47911	Sterimol/B3: 4.88238
Sterimol/B4: 4.90432	Sterimol/L: 17.5402

Surface and Volume Properties
Accessible surface: 598.064	Positive charged surface: 344.894	Negative charged surface: 253.171	Volume: 320.5
Hydrophobic surface: 402.811	Hydrophilic surface: 195.253

Pharmacophoric Properties
Hydrogen bond donors: 2	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.