MMsINC Database Search


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MMsINC code: MMs00328007

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1CNC(=O)c1cc(S(=O)(=O)N2CCC(CC2)C)ccc1

InChI:

InChI=1/C18H22N2O3S2/c1-14-7-9-20(10-8-14)25(22,23)17-6-2-4-15(12-17)18(21)19-13-16-5-3-11-24-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1273 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.28851	SlogP: 3.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0486896	Sterimol/B1: 2.84855	Sterimol/B2: 3.24512	Sterimol/B3: 5.26401
Sterimol/B4: 6.25873	Sterimol/L: 19.4921

Surface and Volume Properties
Accessible surface: 635.887	Positive charged surface: 361.719	Negative charged surface: 274.168	Volume: 346.25
Hydrophobic surface: 514.216	Hydrophilic surface: 121.671

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.