MMsINC Database Search


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

MMsINC code: MMs01148664

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

s1nc(nc1Oc1cc(ccc1C)C(=O)NCc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C23H20N4O2S/c1-16-9-10-19(22(28)25-15-18-8-5-11-24-14-18)13-20(16)29-23-26-21(27-30-23)12-17-6-3-2-4-7-17/h2-11,13-14H,12,15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4851 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -5.55691	SlogP: 4.82099	Reactive groups: 0

Topological Properties
Globularity: 0.0403373	Sterimol/B1: 2.53068	Sterimol/B2: 2.93376	Sterimol/B3: 4.62549
Sterimol/B4: 6.75701	Sterimol/L: 21.7456

Surface and Volume Properties
Accessible surface: 716.152	Positive charged surface: 460.546	Negative charged surface: 255.606	Volume: 392.5
Hydrophobic surface: 615.188	Hydrophilic surface: 100.964

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.