MMsINC Database Search


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MMsINC code: MMs01053273

Type: Neutral
Formula: C₂₀H₂₄N₄OS

SMILES:

S(C(CC)C(=O)N(Cc1ccccc1)C(C)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C20H24N4OS/c1-4-17(26-20-22-16-11-8-12-21-18(16)23-20)19(25)24(14(2)3)13-15-9-6-5-7-10-15/h5-12,14,17H,4,13H2,1-3H3,(H,21,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2458 kcal/mol

Physical Properties
Molecular Weight: 368.505 g/mol	logS: -6.42452	SlogP: 4.5322	Reactive groups: 0

Topological Properties
Globularity: 0.210272	Sterimol/B1: 2.24625	Sterimol/B2: 4.89382	Sterimol/B3: 5.49716
Sterimol/B4: 8.73051	Sterimol/L: 16.5009

Surface and Volume Properties
Accessible surface: 615.216	Positive charged surface: 386.434	Negative charged surface: 228.782	Volume: 361.75
Hydrophobic surface: 458.3	Hydrophilic surface: 156.916

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.