MMsINC Database Search


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MMsINC code: MMs01596772

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(C(C(=O)N(C)c1ccccc1)C)c1nnc(n1C)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.882 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -6.87776	SlogP: 4.29332	Reactive groups: 0

Topological Properties
Globularity: 0.0470973	Sterimol/B1: 2.06319	Sterimol/B2: 3.46227	Sterimol/B3: 4.33797
Sterimol/B4: 6.51898	Sterimol/L: 20.4634

Surface and Volume Properties
Accessible surface: 641.176	Positive charged surface: 388.041	Negative charged surface: 253.134	Volume: 358.5
Hydrophobic surface: 546.478	Hydrophilic surface: 94.698

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.