MMsINC Database Search


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MMsINC code: MMs01625918

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NCCO

InChI:

InChI=1/C13H20N2O4S/c1-3-15(4-2)20(18,19)12-7-5-11(6-8-12)13(17)14-9-10-16/h5-8,16H,3-4,9-10H2,1-2H3,(H,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8499 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -1.89645	SlogP: 0.4392	Reactive groups: 0

Topological Properties
Globularity: 0.0580415	Sterimol/B1: 2.5244	Sterimol/B2: 2.57341	Sterimol/B3: 5.09259
Sterimol/B4: 6.70887	Sterimol/L: 16.2787

Surface and Volume Properties
Accessible surface: 531.395	Positive charged surface: 344.558	Negative charged surface: 186.838	Volume: 278.25
Hydrophobic surface: 345.155	Hydrophilic surface: 186.24

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.