MMsINC Database Search


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MMsINC code: MMs03884580

Type: Neutral
Formula: C₂₁H₁₉N₃OS

SMILES:

s1c(ccc1C(=O)Nc1ccccc1CC)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C21H19N3OS/c1-3-14-8-4-5-9-15(14)23-21(25)19-13-12-18(26-19)20-22-16-10-6-7-11-17(16)24(20)2/h4-13H,3H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7459 kcal/mol

Physical Properties
Molecular Weight: 361.469 g/mol	logS: -6.8054	SlogP: 5.47567	Reactive groups: 0

Topological Properties
Globularity: 0.0121676	Sterimol/B1: 2.17849	Sterimol/B2: 2.35031	Sterimol/B3: 3.4081
Sterimol/B4: 7.98075	Sterimol/L: 19.6914

Surface and Volume Properties
Accessible surface: 620.958	Positive charged surface: 360.493	Negative charged surface: 260.465	Volume: 347
Hydrophobic surface: 550.261	Hydrophilic surface: 70.697

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.