MMsINC Database Search


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MMsINC code: MMs01990908

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1c2c(ccc1)cccc2)c1ccc(N)cc1

InChI:

InChI=1/C20H21N3O2S/c21-17-8-10-18(11-9-17)26(24,25)23-14-12-22(13-15-23)20-7-3-5-16-4-1-2-6-19(16)20/h1-11H,12-15,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.742 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -4.76779	SlogP: 2.9329	Reactive groups: 0

Topological Properties
Globularity: 0.0686579	Sterimol/B1: 2.69483	Sterimol/B2: 3.61116	Sterimol/B3: 3.68823
Sterimol/B4: 7.22773	Sterimol/L: 17.6935

Surface and Volume Properties
Accessible surface: 607.83	Positive charged surface: 360.363	Negative charged surface: 238.084	Volume: 344.75
Hydrophobic surface: 483.037	Hydrophilic surface: 124.793

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.