MMsINC Database Search


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MMsINC code: MMs01403244

Type: Neutral
Formula: C₂₂H₁₉N₅OS

SMILES:

s1cccc1-c1nc2c(cccc2)c(c1)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C22H19N5OS/c28-21(26-10-12-27(13-11-26)22-23-8-4-9-24-22)17-15-19(20-7-3-14-29-20)25-18-6-2-1-5-16(17)18/h1-9,14-15H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.876 kcal/mol

Physical Properties
Molecular Weight: 401.494 g/mol	logS: -5.40648	SlogP: 3.7157	Reactive groups: 0

Topological Properties
Globularity: 0.123227	Sterimol/B1: 2.48553	Sterimol/B2: 3.12913	Sterimol/B3: 5.28164
Sterimol/B4: 11.0026	Sterimol/L: 16.5851

Surface and Volume Properties
Accessible surface: 654.321	Positive charged surface: 411.616	Negative charged surface: 238.32	Volume: 371.25
Hydrophobic surface: 576.646	Hydrophilic surface: 77.675

Pharmacophoric Properties
Hydrogen bond donors: 0	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.