MMsINC Database Search


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MMsINC code: MMs01310366

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1C)C(=O)NCc1occc1

InChI:

InChI=1/C18H22N2O4S/c1-14-7-8-15(18(21)19-13-16-6-5-11-24-16)12-17(14)25(22,23)20-9-3-2-4-10-20/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7041 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.87866	SlogP: 2.95902	Reactive groups: 0

Topological Properties
Globularity: 0.0522328	Sterimol/B1: 2.51695	Sterimol/B2: 4.02075	Sterimol/B3: 4.1919
Sterimol/B4: 6.86414	Sterimol/L: 18.7166

Surface and Volume Properties
Accessible surface: 603.61	Positive charged surface: 351.947	Negative charged surface: 251.664	Volume: 331.125
Hydrophobic surface: 491.518	Hydrophilic surface: 112.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.