MMsINC Database Search


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

MMsINC code: MMs01571130

Type: Neutral
Formula: C₂₄H₂₁N₃O₂S

SMILES:

S(CC(=O)Nc1ccccc1)C1=Nc2c(cccc2)C(=O)N1c1cc(cc(c1)C)C

InChI:

InChI=1/C24H21N3O2S/c1-16-12-17(2)14-19(13-16)27-23(29)20-10-6-7-11-21(20)26-24(27)30-15-22(28)25-18-8-4-3-5-9-18/h3-14H,15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.435 kcal/mol

Physical Properties
Molecular Weight: 415.517 g/mol	logS: -7.90143	SlogP: 5.32324	Reactive groups: 0

Topological Properties
Globularity: 0.0867072	Sterimol/B1: 2.39887	Sterimol/B2: 2.51445	Sterimol/B3: 6.99908
Sterimol/B4: 11.7061	Sterimol/L: 17.0896

Surface and Volume Properties
Accessible surface: 710.532	Positive charged surface: 416.414	Negative charged surface: 294.117	Volume: 395.375
Hydrophobic surface: 611.74	Hydrophilic surface: 98.792

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.