MMsINC Database Search


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MMsINC code: MMs00444694

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₃

SMILES:

s1cc(S(=O)(=O)N(Cc2ccccc2)C)cc1C(=O)NCc1sccc1

InChI:

InChI=1/C18H18N2O3S3/c1-20(12-14-6-3-2-4-7-14)26(22,23)16-10-17(25-13-16)18(21)19-11-15-8-5-9-24-15/h2-10,13H,11-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9715 kcal/mol

Physical Properties
Molecular Weight: 406.551 g/mol	logS: -4.59371	SlogP: 4.0931	Reactive groups: 0

Topological Properties
Globularity: 0.0490053	Sterimol/B1: 2.10639	Sterimol/B2: 3.27603	Sterimol/B3: 4.51489
Sterimol/B4: 6.52899	Sterimol/L: 20.7611

Surface and Volume Properties
Accessible surface: 651.996	Positive charged surface: 319.476	Negative charged surface: 332.521	Volume: 355.25
Hydrophobic surface: 547.998	Hydrophilic surface: 103.998

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.