MMsINC Database Search


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

MMsINC code: MMs00513891

Type: Neutral
Formula: C₂₂H₁₆N₄O₂S

SMILES:

S(CC(=O)Nc1n2c(nc1-c1ccccc1)C=CC=C2)c1oc2c(n1)cccc2

InChI:

InChI=1/C22H16N4O2S/c27-19(14-29-22-23-16-10-4-5-11-17(16)28-22)25-21-20(15-8-2-1-3-9-15)24-18-12-6-7-13-26(18)21/h1-13H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.515 kcal/mol

Physical Properties
Molecular Weight: 400.462 g/mol	logS: -7.57174	SlogP: 4.9196	Reactive groups: 0

Topological Properties
Globularity: 0.0313262	Sterimol/B1: 2.53549	Sterimol/B2: 3.25929	Sterimol/B3: 3.85481
Sterimol/B4: 11.1127	Sterimol/L: 18.7691

Surface and Volume Properties
Accessible surface: 672.255	Positive charged surface: 351.921	Negative charged surface: 320.334	Volume: 366.875
Hydrophobic surface: 543.827	Hydrophilic surface: 128.428

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.