MMsINC Database Search


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MMsINC code: MMs00444120

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C15H18N2O4S2/c1-4-21-12-7-5-11(6-8-12)16-15(18)14-9-13(10-22-14)23(19,20)17(2)3/h5-10H,4H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5634 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -3.45269	SlogP: 2.6494	Reactive groups: 0

Topological Properties
Globularity: 0.0343209	Sterimol/B1: 3.12152	Sterimol/B2: 3.12633	Sterimol/B3: 3.87695
Sterimol/B4: 5.65868	Sterimol/L: 19.4763

Surface and Volume Properties
Accessible surface: 594.682	Positive charged surface: 360.912	Negative charged surface: 233.77	Volume: 310.375
Hydrophobic surface: 465.203	Hydrophilic surface: 129.479

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.