MMsINC Database Search


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MMsINC code: MMs01476941

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(C(C(=O)N(C)c1ccccc1)C)c1nnc(n1CC)-c1ccccc1

InChI:

InChI=1/C20H22N4OS/c1-4-24-18(16-11-7-5-8-12-16)21-22-20(24)26-15(2)19(25)23(3)17-13-9-6-10-14-17/h5-15H,4H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.474 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.73105	SlogP: 4.375	Reactive groups: 0

Topological Properties
Globularity: 0.0406875	Sterimol/B1: 2.4547	Sterimol/B2: 3.52704	Sterimol/B3: 4.13005
Sterimol/B4: 7.02552	Sterimol/L: 20.3935

Surface and Volume Properties
Accessible surface: 633.878	Positive charged surface: 370.926	Negative charged surface: 262.952	Volume: 359.125
Hydrophobic surface: 518.782	Hydrophilic surface: 115.096

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