MMsINC Database Search


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

MMsINC code: MMs02168974

Type: Neutral
Formula: C₁₄H₁₇NO₄S

SMILES:

S1CC(N(C(=O)C)C1c1ccc(OCC)cc1)C(O)=O

InChI:

InChI=1/C14H17NO4S/c1-3-19-11-6-4-10(5-7-11)13-15(9(2)16)12(8-20-13)14(17)18/h4-7,12-13H,3,8H2,1-2H3,(H,17,18)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7044 kcal/mol

Physical Properties
Molecular Weight: 295.359 g/mol	logS: -2.82726	SlogP: 2.2279	Reactive groups: 0

Topological Properties
Globularity: 0.130486	Sterimol/B1: 3.19866	Sterimol/B2: 4.45019	Sterimol/B3: 4.61243
Sterimol/B4: 5.55772	Sterimol/L: 14.7904

Surface and Volume Properties
Accessible surface: 509.376	Positive charged surface: 313.579	Negative charged surface: 195.798	Volume: 267.125
Hydrophobic surface: 332.406	Hydrophilic surface: 176.97

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.