MMsINC Database Search


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

MMsINC code: MMs03305914

Type: Neutral
Formula: C₂₄H₁₉N₃OS

SMILES:

S\1\C(=C/C=C/c2ccccc2)\C(=O)N(Cc2cccnc2)/C/1=N\c1ccccc1

InChI:

InChI=1/C24H19N3OS/c28-23-22(15-7-11-19-9-3-1-4-10-19)29-24(26-21-13-5-2-6-14-21)27(23)18-20-12-8-16-25-17-20/h1-17H,18H2/b11-7+,22-15-,26-24-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6916 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -6.23233	SlogP: 5.7084	Reactive groups: 0

Topological Properties
Globularity: 0.0707448	Sterimol/B1: 3.77945	Sterimol/B2: 4.3175	Sterimol/B3: 6.11362
Sterimol/B4: 7.04585	Sterimol/L: 17.3889

Surface and Volume Properties
Accessible surface: 695.992	Positive charged surface: 393.529	Negative charged surface: 302.463	Volume: 384.25
Hydrophobic surface: 619.132	Hydrophilic surface: 76.86

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.