MMsINC Database Search


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MMsINC code: MMs00443827

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S₂

SMILES:

s1c(C)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cc(ccc1C)C

InChI:

InChI=1/C18H22N2O4S2/c1-12-4-5-13(2)15(10-12)19-18(21)16-11-17(14(3)25-16)26(22,23)20-6-8-24-9-7-20/h4-5,10-11H,6-9H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0202 kcal/mol

Physical Properties
Molecular Weight: 394.516 g/mol	logS: -4.31436	SlogP: 2.94656	Reactive groups: 0

Topological Properties
Globularity: 0.0540099	Sterimol/B1: 2.20739	Sterimol/B2: 3.53132	Sterimol/B3: 4.80349
Sterimol/B4: 7.39653	Sterimol/L: 18.0695

Surface and Volume Properties
Accessible surface: 621.532	Positive charged surface: 372.636	Negative charged surface: 248.896	Volume: 349.875
Hydrophobic surface: 526.79	Hydrophilic surface: 94.742

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.