MMsINC Database Search


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MMsINC code: MMs03831706

Type: Neutral
Formula: C₂₀H₃₆N₂O₂S

SMILES:

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

InChI:

InChI=1/C20H36N2O2S/c1-4-5-9-12-21-19(23)17-14-25-18(13-15(2)3)22(17)20(24)16-10-7-6-8-11-16/h15-18H,4-14H2,1-3H3,(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)=105.353 kcal/mol

Physical Properties
Molecular Weight: 368.586 g/mol	logS: -5.8245	SlogP: 4.1893	Reactive groups: 0

Topological Properties
Globularity: 0.0591151	Sterimol/B1: 3.44963	Sterimol/B2: 3.90669	Sterimol/B3: 5.2676
Sterimol/B4: 5.96096	Sterimol/L: 18.5217

Surface and Volume Properties
Accessible surface: 665.312	Positive charged surface: 497.459	Negative charged surface: 167.853	Volume: 385.125
Hydrophobic surface: 527.907	Hydrophilic surface: 137.405

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.