MMsINC Database Search


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MMsINC code: MMs01859891

Type: Neutral
Formula: C₂₃H₂₄N₄OS

SMILES:

s1c2n(nc(c2cc1C(=O)Nc1ccc(N(CC)CC)cc1)C)-c1ccccc1

InChI:

InChI=1/C23H24N4OS/c1-4-26(5-2)18-13-11-17(12-14-18)24-22(28)21-15-20-16(3)25-27(23(20)29-21)19-9-7-6-8-10-19/h6-15H,4-5H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.85 kcal/mol

Physical Properties
Molecular Weight: 404.538 g/mol	logS: -6.82185	SlogP: 5.49392	Reactive groups: 0

Topological Properties
Globularity: 0.0175099	Sterimol/B1: 2.69011	Sterimol/B2: 3.27528	Sterimol/B3: 4.02939
Sterimol/B4: 7.48408	Sterimol/L: 19.8226

Surface and Volume Properties
Accessible surface: 712.586	Positive charged surface: 407.337	Negative charged surface: 299.857	Volume: 396.375
Hydrophobic surface: 595.684	Hydrophilic surface: 116.902

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.