MMsINC Database Search


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MMsINC code: MMs02882944

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCCCC(=O)Nc1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-16-10-12-19(13-11-16)26(24,25)21-14-5-3-4-9-20(23)22-18-8-6-7-17(2)15-18/h6-8,10-13,15,21H,3-5,9,14H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4303 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.65436	SlogP: 3.78084	Reactive groups: 0

Topological Properties
Globularity: 0.0359953	Sterimol/B1: 2.39374	Sterimol/B2: 3.08654	Sterimol/B3: 5.2206
Sterimol/B4: 7.75892	Sterimol/L: 22.2233

Surface and Volume Properties
Accessible surface: 705.947	Positive charged surface: 432.693	Negative charged surface: 273.254	Volume: 368
Hydrophobic surface: 581.173	Hydrophilic surface: 124.774

Pharmacophoric Properties
Hydrogen bond donors: 2	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.