MMsINC Database Search


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

MMsINC code: MMs01363642

Type: Neutral
Formula: C₂₃H₂₀N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C)c1nc2c(cccc2)c(c1)C(=O)c1nccn1C

InChI:

InChI=1/C23H20N4O2S/c1-15-6-5-7-16(12-15)25-20(28)14-30-21-13-18(17-8-3-4-9-19(17)26-21)22(29)23-24-10-11-27(23)2/h3-13H,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.827 kcal/mol

Physical Properties
Molecular Weight: 416.505 g/mol	logS: -6.17929	SlogP: 4.59772	Reactive groups: 0

Topological Properties
Globularity: 0.0125865	Sterimol/B1: 2.37888	Sterimol/B2: 4.10795	Sterimol/B3: 6.38968
Sterimol/B4: 6.85662	Sterimol/L: 20.855

Surface and Volume Properties
Accessible surface: 698.372	Positive charged surface: 442.176	Negative charged surface: 250.797	Volume: 390.875
Hydrophobic surface: 562.876	Hydrophilic surface: 135.496

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.