MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00236632

Type: Neutral
Formula: C₂₂H₁₈N₄O₂S

SMILES:

S(CC(=O)c1ccc(NC(=O)C)cc1)c1ncccc1-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O2S/c1-14(27)24-16-10-8-15(9-11-16)20(28)13-29-22-17(5-4-12-23-22)21-25-18-6-2-3-7-19(18)26-21/h2-12H,13H2,1H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.352 kcal/mol

Physical Properties
Molecular Weight: 402.478 g/mol	logS: -6.87346	SlogP: 4.5583	Reactive groups: 0

Topological Properties
Globularity: 0.00413907	Sterimol/B1: 2.54231	Sterimol/B2: 2.74609	Sterimol/B3: 5.91822
Sterimol/B4: 6.56543	Sterimol/L: 21.0829

Surface and Volume Properties
Accessible surface: 683.614	Positive charged surface: 411.135	Negative charged surface: 272.479	Volume: 371.75
Hydrophobic surface: 541.518	Hydrophilic surface: 142.096

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.