MMsINC Database Search


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MMsINC code: MMs02736396

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.031 kcal/mol

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

Topological Properties
Globularity: 0.0674713	Sterimol/B1: 3.26826	Sterimol/B2: 4.19275	Sterimol/B3: 4.47217
Sterimol/B4: 6.81467	Sterimol/L: 17.3317

Surface and Volume Properties
Accessible surface: 659.048	Positive charged surface: 484.211	Negative charged surface: 174.837	Volume: 384.875
Hydrophobic surface: 505.829	Hydrophilic surface: 153.219

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.