MMsINC Database Search


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MMsINC code: MMs00368323

Type: Neutral
Formula: C₂₁H₁₉N₅OS

SMILES:

S(CC(=O)c1c2c([nH]c1C)cccc2)c1nnc(n1CC=C)-c1cccnc1

InChI:

InChI=1/C21H19N5OS/c1-3-11-26-20(15-7-6-10-22-12-15)24-25-21(26)28-13-18(27)19-14(2)23-17-9-5-4-8-16(17)19/h3-10,12,23H,1,11,13H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.318 kcal/mol

Physical Properties
Molecular Weight: 389.483 g/mol	logS: -6.12682	SlogP: 4.55722	Reactive groups: 0

Topological Properties
Globularity: 0.0765166	Sterimol/B1: 2.10903	Sterimol/B2: 2.34821	Sterimol/B3: 5.61954
Sterimol/B4: 8.06962	Sterimol/L: 19.2794

Surface and Volume Properties
Accessible surface: 660.441	Positive charged surface: 370.197	Negative charged surface: 285.717	Volume: 368.875
Hydrophobic surface: 475.565	Hydrophilic surface: 184.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.