MMsINC Database Search


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MMsINC code: MMs02736393

Type: Neutral
Formula: C₂₀H₃₆N₂O₂S

SMILES:

S1CC(N(C(=O)C2CCCCC2)C1CC(C)C)C(=O)NCCC(C)C

InChI:

InChI=1/C20H36N2O2S/c1-14(2)10-11-21-19(23)17-13-25-18(12-15(3)4)22(17)20(24)16-8-6-5-7-9-16/h14-18H,5-13H2,1-4H3,(H,21,23)/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6025 kcal/mol

Physical Properties
Molecular Weight: 368.586 g/mol	logS: -5.8245	SlogP: 4.0452	Reactive groups: 0

Topological Properties
Globularity: 0.133657	Sterimol/B1: 3.20476	Sterimol/B2: 5.63101	Sterimol/B3: 5.94847
Sterimol/B4: 8.72138	Sterimol/L: 15.1803

Surface and Volume Properties
Accessible surface: 672.874	Positive charged surface: 496.361	Negative charged surface: 176.514	Volume: 387.25
Hydrophobic surface: 522.995	Hydrophilic surface: 149.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.