MMsINC Database Search


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MMsINC code: MMs02595975

Type: Neutral
Formula: C₂₃H₂₄N₄OS

SMILES:

S\1\C(=C/c2c3c(n(c2)C)cccc3)\C(=O)N/C/1=N/c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C23H24N4OS/c1-4-27(5-2)18-12-10-17(11-13-18)24-23-25-22(28)21(29-23)14-16-15-26(3)20-9-7-6-8-19(16)20/h6-15H,4-5H2,1-3H3,(H,24,25,28)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9524 kcal/mol

Physical Properties
Molecular Weight: 404.538 g/mol	logS: -5.77503	SlogP: 5.2753	Reactive groups: 0

Topological Properties
Globularity: 0.0561547	Sterimol/B1: 2.50733	Sterimol/B2: 3.98645	Sterimol/B3: 5.8605
Sterimol/B4: 6.83668	Sterimol/L: 19.8422

Surface and Volume Properties
Accessible surface: 696.905	Positive charged surface: 441.909	Negative charged surface: 249.488	Volume: 395
Hydrophobic surface: 522.21	Hydrophilic surface: 174.695

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.