MMsINC Database Search


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

MMsINC code: MMs00227816

Type: Neutral
Formula: C₁₅H₂₂N₄O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)N(C)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C15H22N4O4S/c1-12(20)16-13-4-6-14(7-5-13)24(22,23)19-10-8-18(9-11-19)15(21)17(2)3/h4-7H,8-11H2,1-3H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9373 kcal/mol

Physical Properties
Molecular Weight: 354.431 g/mol	logS: -1.45854	SlogP: 0.6329	Reactive groups: 0

Topological Properties
Globularity: 0.078668	Sterimol/B1: 3.08301	Sterimol/B2: 3.29392	Sterimol/B3: 4.95079
Sterimol/B4: 6.36885	Sterimol/L: 17.8627

Surface and Volume Properties
Accessible surface: 590.593	Positive charged surface: 410.529	Negative charged surface: 180.064	Volume: 318.625
Hydrophobic surface: 454.823	Hydrophilic surface: 135.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.