MMsINC Database Search


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MMsINC code: MMs00445110

Type: Neutral
Formula: C₁₅H₁₈N₂O₄S₂

SMILES:

s1cc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C(=O)NCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3311 kcal/mol

Physical Properties
Molecular Weight: 354.451 g/mol	logS: -3.70432	SlogP: 2.6973	Reactive groups: 0

Topological Properties
Globularity: 0.0778741	Sterimol/B1: 3.25403	Sterimol/B2: 3.58981	Sterimol/B3: 4.2109
Sterimol/B4: 9.29755	Sterimol/L: 15.3638

Surface and Volume Properties
Accessible surface: 601.257	Positive charged surface: 347.801	Negative charged surface: 253.456	Volume: 311.125
Hydrophobic surface: 418.124	Hydrophilic surface: 183.133

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.