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MMsINC code: MMs01724344

Type: Neutral
Formula: C₂₃H₂₃N₅OS

SMILES:

s1cc(c2c1nc(nc2NCCN1CCOCC1)-c1ncccc1)-c1ccccc1

InChI:

InChI=1/C23H23N5OS/c1-2-6-17(7-3-1)18-16-30-23-20(18)22(25-10-11-28-12-14-29-15-13-28)26-21(27-23)19-8-4-5-9-24-19/h1-9,16H,10-15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.553 kcal/mol

Physical Properties
Molecular Weight: 417.537 g/mol	logS: -6.67246	SlogP: 4.1644	Reactive groups: 0

Topological Properties
Globularity: 0.055058	Sterimol/B1: 3.1544	Sterimol/B2: 3.26668	Sterimol/B3: 3.32369
Sterimol/B4: 9.96091	Sterimol/L: 16.2204

Surface and Volume Properties
Accessible surface: 691.189	Positive charged surface: 464.423	Negative charged surface: 222.305	Volume: 396.125
Hydrophobic surface: 621.235	Hydrophilic surface: 69.954

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01724345
ENAMINE-ZINC07191869