MMsINC Database Search


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MMsINC code: MMs01467068

Type: Neutral
Formula: C₁₉H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C19H24N2O4S/c1-4-21(5-2)26(23,24)18-9-7-8-15(14-18)19(22)20-16-10-12-17(13-11-16)25-6-3/h7-14H,4-6H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2895 kcal/mol

Physical Properties
Molecular Weight: 376.477 g/mol	logS: -4.30044	SlogP: 3.3681	Reactive groups: 0

Topological Properties
Globularity: 0.0240377	Sterimol/B1: 2.41153	Sterimol/B2: 2.51511	Sterimol/B3: 5.25437
Sterimol/B4: 7.51323	Sterimol/L: 21.2807

Surface and Volume Properties
Accessible surface: 649.839	Positive charged surface: 394.507	Negative charged surface: 255.332	Volume: 357.375
Hydrophobic surface: 488.322	Hydrophilic surface: 161.517

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.