MMsINC Database Search


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MMsINC code: MMs02980944

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C13H20N2O4S/c1-10(2)15-13(16)8-9-14-20(17,18)12-6-4-11(19-3)5-7-12/h4-7,10,14H,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.7171 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.98215	SlogP: 0.8882	Reactive groups: 0

Topological Properties
Globularity: 0.0671752	Sterimol/B1: 2.78096	Sterimol/B2: 4.1223	Sterimol/B3: 4.92168
Sterimol/B4: 6.60374	Sterimol/L: 15.6299

Surface and Volume Properties
Accessible surface: 558.203	Positive charged surface: 368.743	Negative charged surface: 189.459	Volume: 277.25
Hydrophobic surface: 381.32	Hydrophilic surface: 176.883

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

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Ions/Tautomers related molecules: no related molecules available.