MMsINC Database Search


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

MMsINC code: MMs01072187

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)CC(C)C)cc1

InChI:

InChI=1/C13H18N2O4S/c1-9(2)8-13(17)14-11-4-6-12(7-5-11)20(18,19)15-10(3)16/h4-7,9H,8H2,1-3H3,(H,14,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8124 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -3.25908	SlogP: 1.496	Reactive groups: 0

Topological Properties
Globularity: 0.0678997	Sterimol/B1: 3.03485	Sterimol/B2: 3.30981	Sterimol/B3: 4.52397
Sterimol/B4: 5.45199	Sterimol/L: 16.5195

Surface and Volume Properties
Accessible surface: 530.682	Positive charged surface: 318.384	Negative charged surface: 212.298	Volume: 267.375
Hydrophobic surface: 346.721	Hydrophilic surface: 183.961

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.