MMsINC Database Search


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MMsINC code: MMs01612478

Type: Neutral
Formula: C₁₇H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1c(cccc1CC)CC)C

InChI:

InChI=1/C17H22N2O3S2/c1-4-13-8-6-9-14(5-2)17(13)18-15(20)12-19(3)24(21,22)16-10-7-11-23-16/h6-11H,4-5,12H2,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.645 kcal/mol

Physical Properties
Molecular Weight: 366.506 g/mol	logS: -4.61126	SlogP: 3.13204	Reactive groups: 0

Topological Properties
Globularity: 0.363259	Sterimol/B1: 2.39156	Sterimol/B2: 2.52395	Sterimol/B3: 7.2352
Sterimol/B4: 8.87836	Sterimol/L: 12.9158

Surface and Volume Properties
Accessible surface: 579.834	Positive charged surface: 350.293	Negative charged surface: 229.542	Volume: 337.125
Hydrophobic surface: 457.714	Hydrophilic surface: 122.12

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.