MMsINC Database Search


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

MMsINC code: MMs03817696

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(NC(C(OC)=O)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C17H19NO4S/c1-3-13-9-11-15(12-10-13)23(20,21)18-16(17(19)22-2)14-7-5-4-6-8-14/h4-12,16,18H,3H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7614 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -4.38807	SlogP: 2.53707	Reactive groups: 0

Topological Properties
Globularity: 0.162146	Sterimol/B1: 3.26115	Sterimol/B2: 4.87423	Sterimol/B3: 5.6921
Sterimol/B4: 6.04356	Sterimol/L: 15.2475

Surface and Volume Properties
Accessible surface: 578.684	Positive charged surface: 344.423	Negative charged surface: 234.261	Volume: 310
Hydrophobic surface: 462.312	Hydrophilic surface: 116.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.