MMsINC Database Search


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MMsINC code: MMs00405588

Type: Neutral
Formula: C₂₀H₂₆N₂O₂S

SMILES:

s1c(ccc1C)C(=O)N(CC(=O)NC(CC)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O2S/c1-6-20(4,5)21-18(23)13-22(16-10-7-14(2)8-11-16)19(24)17-12-9-15(3)25-17/h7-12H,6,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.223 kcal/mol

Physical Properties
Molecular Weight: 358.506 g/mol	logS: -5.19883	SlogP: 4.31654	Reactive groups: 0

Topological Properties
Globularity: 0.096495	Sterimol/B1: 2.24587	Sterimol/B2: 3.59497	Sterimol/B3: 3.74822
Sterimol/B4: 10.2004	Sterimol/L: 15.2717

Surface and Volume Properties
Accessible surface: 613.148	Positive charged surface: 373.892	Negative charged surface: 239.256	Volume: 357.625
Hydrophobic surface: 510.773	Hydrophilic surface: 102.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.