MMsINC Database Search


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

MMsINC code: MMs01839692

Type: Neutral
Formula: C₂₃H₁₈N₄O₂S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)C1=Nc2c(cccc2)C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C23H18N4O2S/c1-29-16-12-10-15(11-13-16)27-22(28)17-6-2-3-7-18(17)26-23(27)30-14-21-24-19-8-4-5-9-20(19)25-21/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.408 kcal/mol

Physical Properties
Molecular Weight: 414.489 g/mol	logS: -7.02696	SlogP: 5.4192	Reactive groups: 0

Topological Properties
Globularity: 0.077644	Sterimol/B1: 2.52935	Sterimol/B2: 3.51955	Sterimol/B3: 4.67289
Sterimol/B4: 13.3605	Sterimol/L: 17.2941

Surface and Volume Properties
Accessible surface: 693.951	Positive charged surface: 422.795	Negative charged surface: 271.157	Volume: 381.5
Hydrophobic surface: 576.207	Hydrophilic surface: 117.744

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.