MMsINC Database Search


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MMsINC code: MMs00860249

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCCC1CC)C)-c1ccccc1

InChI:

InChI=1/C20H23N3OS/c1-3-15-9-7-8-12-22(15)19(24)18-13-17-14(2)21-23(20(17)25-18)16-10-5-4-6-11-16/h4-6,10-11,13,15H,3,7-9,12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.033 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -5.5933	SlogP: 4.80012	Reactive groups: 0

Topological Properties
Globularity: 0.0540922	Sterimol/B1: 2.46125	Sterimol/B2: 4.85628	Sterimol/B3: 5.23096
Sterimol/B4: 6.24892	Sterimol/L: 16.7854

Surface and Volume Properties
Accessible surface: 611.568	Positive charged surface: 377.323	Negative charged surface: 227.64	Volume: 343.75
Hydrophobic surface: 554.373	Hydrophilic surface: 57.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.