MMsINC Database Search


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MMsINC code: MMs02078352

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

S\1c2c(N(CCC)/C/1=N/C(=O)CS(=O)(=O)c1ccccc1)cccc2

InChI:

InChI=1/C18H18N2O3S2/c1-2-12-20-15-10-6-7-11-16(15)24-18(20)19-17(21)13-25(22,23)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3/b19-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1071 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -5.05756	SlogP: 3.3652	Reactive groups: 0

Topological Properties
Globularity: 0.0416156	Sterimol/B1: 2.09745	Sterimol/B2: 3.48479	Sterimol/B3: 3.83721
Sterimol/B4: 9.17195	Sterimol/L: 18.5364

Surface and Volume Properties
Accessible surface: 619.329	Positive charged surface: 341.286	Negative charged surface: 278.043	Volume: 334.875
Hydrophobic surface: 470.455	Hydrophilic surface: 148.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.