MMsINC Database Search


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MMsINC code: MMs00426952

Type: Neutral
Formula: C₂₀H₂₃N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1C(CCCC1C)C)C)-c1ccccc1

InChI:

InChI=1/C20H23N3OS/c1-13-8-7-9-14(2)22(13)19(24)18-12-17-15(3)21-23(20(17)25-18)16-10-5-4-6-11-16/h4-6,10-14H,7-9H2,1-3H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.584 kcal/mol

Physical Properties
Molecular Weight: 353.49 g/mol	logS: -5.71874	SlogP: 4.79852	Reactive groups: 0

Topological Properties
Globularity: 0.0898587	Sterimol/B1: 2.04488	Sterimol/B2: 3.37494	Sterimol/B3: 4.40605
Sterimol/B4: 9.22366	Sterimol/L: 15.7186

Surface and Volume Properties
Accessible surface: 604.28	Positive charged surface: 366.018	Negative charged surface: 232.279	Volume: 342.375
Hydrophobic surface: 538.418	Hydrophilic surface: 65.862

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

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.