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MMsINC code: MMs01162017

Type: Neutral
Formula: C₂₀H₃₀N₂O₂S

SMILES:

S1CC(N(C(=O)c2ccccc2C)C1C(C)(C)C)C(=O)NCCCC

InChI:

InChI=1/C20H30N2O2S/c1-6-7-12-21-17(23)16-13-25-19(20(3,4)5)22(16)18(24)15-11-9-8-10-14(15)2/h8-11,16,19H,6-7,12-13H2,1-5H3,(H,21,23)/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.534 kcal/mol

Physical Properties
Molecular Weight: 362.538 g/mol	logS: -5.06968	SlogP: 3.84112	Reactive groups: 0

Topological Properties
Globularity: 0.111084	Sterimol/B1: 3.16164	Sterimol/B2: 3.45231	Sterimol/B3: 4.7607
Sterimol/B4: 7.05898	Sterimol/L: 16.5544

Surface and Volume Properties
Accessible surface: 585.126	Positive charged surface: 402.864	Negative charged surface: 182.262	Volume: 362.375
Hydrophobic surface: 458.807	Hydrophilic surface: 126.319

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.