MMsINC Database Search


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MMsINC code: MMs01423033

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N1CC(=O)NCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C12H16N2O4S/c1-2-18-10-3-5-11(6-4-10)19(16,17)14-8-7-13-12(15)9-14/h3-6H,2,7-9H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5089 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -1.99744	SlogP: 0.2058	Reactive groups: 0

Topological Properties
Globularity: 0.0658486	Sterimol/B1: 2.48801	Sterimol/B2: 3.55572	Sterimol/B3: 4.46811
Sterimol/B4: 4.93365	Sterimol/L: 15.4647

Surface and Volume Properties
Accessible surface: 491.786	Positive charged surface: 317.196	Negative charged surface: 174.59	Volume: 249.75
Hydrophobic surface: 325.672	Hydrophilic surface: 166.114

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

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Ions/Tautomers related molecules: no related molecules available.