MMsINC Database Search


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MMsINC code: MMs01181052

Type: Neutral
Formula: C₂₁H₂₈N₂O₂S

SMILES:

s1c(ccc1C)CN(Cc1ccccc1)C(=O)CN(C(=O)C)CC(C)C

InChI:

InChI=1/C21H28N2O2S/c1-16(2)12-22(18(4)24)15-21(25)23(13-19-8-6-5-7-9-19)14-20-11-10-17(3)26-20/h5-11,16H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0322 kcal/mol

Physical Properties
Molecular Weight: 372.533 g/mol	logS: -4.11767	SlogP: 4.62262	Reactive groups: 0

Topological Properties
Globularity: 0.141148	Sterimol/B1: 2.329	Sterimol/B2: 3.38202	Sterimol/B3: 4.4078
Sterimol/B4: 12.4188	Sterimol/L: 14.4328

Surface and Volume Properties
Accessible surface: 647.245	Positive charged surface: 396.874	Negative charged surface: 250.371	Volume: 379.5
Hydrophobic surface: 561.336	Hydrophilic surface: 85.909

Pharmacophoric Properties
Hydrogen bond donors: 0	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.