MMsINC Database Search


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MMsINC code: MMs03884581

Type: Neutral
Formula: C₂₂H₂₁N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccccc1CC)-c1nc2c(n1CC)cccc2

InChI:

InChI=1/C22H21N3OS/c1-3-15-9-5-6-10-16(15)24-22(26)20-14-13-19(27-20)21-23-17-11-7-8-12-18(17)25(21)4-2/h5-14H,3-4H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5734 kcal/mol

Physical Properties
Molecular Weight: 375.496 g/mol	logS: -7.13261	SlogP: 5.86577	Reactive groups: 0

Topological Properties
Globularity: 0.0221041	Sterimol/B1: 2.13673	Sterimol/B2: 2.36089	Sterimol/B3: 4.14996
Sterimol/B4: 7.93352	Sterimol/L: 19.6835

Surface and Volume Properties
Accessible surface: 642.152	Positive charged surface: 370.195	Negative charged surface: 271.957	Volume: 363.625
Hydrophobic surface: 551.369	Hydrophilic surface: 90.783

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.