MMsINC Database Search


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

MMsINC code: MMs00675683

Type: Neutral
Formula: C₂₄H₂₁N₃OS

SMILES:

S(CC(=O)Nc1c2c3c(CCc3ccc2)cc1)c1ncc(n1C)-c1ccccc1

InChI:

InChI=1/C24H21N3OS/c1-27-21(16-6-3-2-4-7-16)14-25-24(27)29-15-22(28)26-20-13-12-18-11-10-17-8-5-9-19(20)23(17)18/h2-9,12-14H,10-11,15H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.196 kcal/mol

Physical Properties
Molecular Weight: 399.518 g/mol	logS: -8.62154	SlogP: 5.42884	Reactive groups: 0

Topological Properties
Globularity: 0.0137572	Sterimol/B1: 2.51901	Sterimol/B2: 2.56563	Sterimol/B3: 3.32094
Sterimol/B4: 7.27539	Sterimol/L: 22.248

Surface and Volume Properties
Accessible surface: 674.453	Positive charged surface: 420.218	Negative charged surface: 245.631	Volume: 383.625
Hydrophobic surface: 586.474	Hydrophilic surface: 87.979

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.