MMsINC Database Search


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MMsINC code: MMs00159064

Type: Neutral
Formula: C₂₀H₂₀N₄OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H20N4OS/c1-2-23-19(16-9-4-3-5-10-16)21-22-20(23)26-14-18(25)24-13-12-15-8-6-7-11-17(15)24/h3-11H,2,12-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.405 kcal/mol

Physical Properties
Molecular Weight: 364.473 g/mol	logS: -6.58771	SlogP: 3.91277	Reactive groups: 0

Topological Properties
Globularity: 0.0150612	Sterimol/B1: 2.13481	Sterimol/B2: 2.42857	Sterimol/B3: 3.62733
Sterimol/B4: 8.01623	Sterimol/L: 18.4082

Surface and Volume Properties
Accessible surface: 622.854	Positive charged surface: 370.928	Negative charged surface: 251.927	Volume: 346.875
Hydrophobic surface: 503.785	Hydrophilic surface: 119.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.