MMsINC Database Search


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

MMsINC code: MMs02706107

Type: Neutral
Formula: C₁₃H₁₆N₂O₃S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)CCC

InChI:

InChI=1/C13H16N2O3S/c1-3-4-11(16)15-13(19)14-10-7-9(12(17)18)6-5-8(10)2/h5-7H,3-4H2,1-2H3,(H,17,18)(H2,14,15,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7558 kcal/mol

Physical Properties
Molecular Weight: 280.348 g/mol	logS: -3.90468	SlogP: 2.30632	Reactive groups: 0

Topological Properties
Globularity: 0.0244714	Sterimol/B1: 2.88171	Sterimol/B2: 3.31109	Sterimol/B3: 4.8257
Sterimol/B4: 5.31799	Sterimol/L: 15.7585

Surface and Volume Properties
Accessible surface: 514.89	Positive charged surface: 318.569	Negative charged surface: 196.321	Volume: 258.25
Hydrophobic surface: 294.764	Hydrophilic surface: 220.126

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

MMs02706108
PUBCHEM-ZINC00569774