MMsINC Database Search


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

MMsINC code: MMs01994265

Type: Neutral
Formula: C₁₄H₂₃NO₄S

SMILES:

S(=O)(=O)(NCCOC)c1cc(C(C)C)c(cc1OC)C

InChI:

InChI=1/C14H23NO4S/c1-10(2)12-9-14(13(19-5)8-11(12)3)20(16,17)15-6-7-18-4/h8-10,15H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7526 kcal/mol

Physical Properties
Molecular Weight: 301.407 g/mol	logS: -3.39416	SlogP: 2.05172	Reactive groups: 0

Topological Properties
Globularity: 0.138106	Sterimol/B1: 2.59183	Sterimol/B2: 3.53156	Sterimol/B3: 6.10299
Sterimol/B4: 6.22344	Sterimol/L: 14.4302

Surface and Volume Properties
Accessible surface: 546.03	Positive charged surface: 394.496	Negative charged surface: 151.534	Volume: 286.125
Hydrophobic surface: 417.031	Hydrophilic surface: 128.999

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