MMsINC Database Search


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MMsINC code: MMs02743459

Type: Neutral
Formula: C₂₁H₂₁N₃OS

SMILES:

S(CC(=O)N1CCc2c(C1)cccc2)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C21H21N3OS/c1-23-19(17-8-3-2-4-9-17)13-22-21(23)26-15-20(25)24-12-11-16-7-5-6-10-18(16)14-24/h2-10,13H,11-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9664 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -5.91978	SlogP: 4.38967	Reactive groups: 0

Topological Properties
Globularity: 0.0270917	Sterimol/B1: 2.42653	Sterimol/B2: 2.90922	Sterimol/B3: 3.8673
Sterimol/B4: 7.56926	Sterimol/L: 19.5973

Surface and Volume Properties
Accessible surface: 633.765	Positive charged surface: 407.055	Negative charged surface: 226.71	Volume: 354.875
Hydrophobic surface: 550.096	Hydrophilic surface: 83.669

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.