MMsINC Database Search


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

MMsINC code: MMs00117603

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S1CCC(NC(=O)c2ccc(NC(=O)C)cc2)C1=O

InChI:

InChI=1/C13H14N2O3S/c1-8(16)14-10-4-2-9(3-5-10)12(17)15-11-6-7-19-13(11)18/h2-5,11H,6-7H2,1H3,(H,14,16)(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2276 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.47026	SlogP: 1.4069	Reactive groups: 0

Topological Properties
Globularity: 0.0326449	Sterimol/B1: 2.40129	Sterimol/B2: 3.42414	Sterimol/B3: 3.79344
Sterimol/B4: 5.54872	Sterimol/L: 16.1869

Surface and Volume Properties
Accessible surface: 501.01	Positive charged surface: 283.165	Negative charged surface: 217.845	Volume: 251.75
Hydrophobic surface: 325.482	Hydrophilic surface: 175.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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.