MMsINC Database Search


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MMsINC code: MMs02538533

Type: Neutral
Formula: C₂₃H₂₂N₆OS

SMILES:

S(CC(=O)N1CCN(CC1)c1ccccc1)C1=Nn2c(nnc2-c2ccccc2)C=C1

InChI:

InChI=1/C23H22N6OS/c30-22(28-15-13-27(14-16-28)19-9-5-2-6-10-19)17-31-21-12-11-20-24-25-23(29(20)26-21)18-7-3-1-4-8-18/h1-12H,13-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.577 kcal/mol

Physical Properties
Molecular Weight: 430.536 g/mol	logS: -6.54614	SlogP: 3.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0403224	Sterimol/B1: 2.70198	Sterimol/B2: 3.25661	Sterimol/B3: 3.96832
Sterimol/B4: 9.7788	Sterimol/L: 17.8043

Surface and Volume Properties
Accessible surface: 679.069	Positive charged surface: 372.537	Negative charged surface: 306.532	Volume: 403.125
Hydrophobic surface: 547.073	Hydrophilic surface: 131.996

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.