MMsINC Database Search


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MMsINC code: MMs03561257

Type: Neutral
Formula: C₁₃H₂₀N₂O₄S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8142 kcal/mol

Physical Properties
Molecular Weight: 300.379 g/mol	logS: -2.0696	SlogP: 0.11412	Reactive groups: 0

Topological Properties
Globularity: 0.0759191	Sterimol/B1: 2.27448	Sterimol/B2: 2.50324	Sterimol/B3: 5.48271
Sterimol/B4: 6.90956	Sterimol/L: 16.2886

Surface and Volume Properties
Accessible surface: 536.587	Positive charged surface: 350.083	Negative charged surface: 186.504	Volume: 279.75
Hydrophobic surface: 372.708	Hydrophilic surface: 163.879

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.