MMsINC Database Search


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MMsINC code: MMs01178687

Type: Neutral
Formula: C₂₀H₂₂N₄OS

SMILES:

S(CC(=O)N(C(C)c1ccccc1)Cc1[nH]cnc1C)c1ccncc1

InChI:

InChI=1/C20H22N4OS/c1-15-19(23-14-22-15)12-24(16(2)17-6-4-3-5-7-17)20(25)13-26-18-8-10-21-11-9-18/h3-11,14,16H,12-13H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.059 kcal/mol

Physical Properties
Molecular Weight: 366.489 g/mol	logS: -4.14826	SlogP: 4.35712	Reactive groups: 0

Topological Properties
Globularity: 0.128195	Sterimol/B1: 3.79959	Sterimol/B2: 3.80961	Sterimol/B3: 4.80652
Sterimol/B4: 7.87542	Sterimol/L: 16.8725

Surface and Volume Properties
Accessible surface: 605.975	Positive charged surface: 403.679	Negative charged surface: 202.296	Volume: 357.75
Hydrophobic surface: 489.994	Hydrophilic surface: 115.981

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.