MMsINC Database Search


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

MMsINC code: MMs02311177

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(Cc1ccccc1)CCC(N)C(=O)NCC(O)=O

InChI:

InChI=1/C13H18N2O3S/c14-11(13(18)15-8-12(16)17)6-7-19-9-10-4-2-1-3-5-10/h1-5,11H,6-9,14H2,(H,15,18)(H,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0352 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.41186	SlogP: 1.1044	Reactive groups: 0

Topological Properties
Globularity: 0.0412684	Sterimol/B1: 2.68337	Sterimol/B2: 3.50084	Sterimol/B3: 4.00121
Sterimol/B4: 6.02676	Sterimol/L: 17.6783

Surface and Volume Properties
Accessible surface: 553.392	Positive charged surface: 348.56	Negative charged surface: 204.832	Volume: 265.75
Hydrophobic surface: 320.352	Hydrophilic surface: 233.04

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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.