MMsINC Database Search


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

MMsINC code: MMs03545353

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(C(CO)c1ccccc1)CC(N)C(=O)NCC(O)=O

InChI:

InChI=1/C13H18N2O4S/c14-10(13(19)15-6-12(17)18)8-20-11(7-16)9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,19)(H,17,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.163 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.00755	SlogP: 0.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0623014	Sterimol/B1: 3.30838	Sterimol/B2: 4.0277	Sterimol/B3: 4.58184
Sterimol/B4: 4.68527	Sterimol/L: 17.3852

Surface and Volume Properties
Accessible surface: 552.617	Positive charged surface: 357.5	Negative charged surface: 195.117	Volume: 271.125
Hydrophobic surface: 293.03	Hydrophilic surface: 259.587

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.