MMsINC Database Search


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

MMsINC code: MMs00251415

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S₂

SMILES:

s1c2nc(nc(SCC(=O)Nc3cc(ccc3OC)C)c2c(C)c1C)C1CC1

InChI:

InChI=1/C21H23N3O2S2/c1-11-5-8-16(26-4)15(9-11)22-17(25)10-27-20-18-12(2)13(3)28-21(18)24-19(23-20)14-6-7-14/h5,8-9,14H,6-7,10H2,1-4H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.131 kcal/mol

Physical Properties
Molecular Weight: 413.566 g/mol	logS: -7.17371	SlogP: 5.23336	Reactive groups: 0

Topological Properties
Globularity: 0.0270933	Sterimol/B1: 2.24496	Sterimol/B2: 2.88938	Sterimol/B3: 4.30432
Sterimol/B4: 9.90851	Sterimol/L: 17.5199

Surface and Volume Properties
Accessible surface: 708.631	Positive charged surface: 450.112	Negative charged surface: 253.66	Volume: 387.5
Hydrophobic surface: 577.05	Hydrophilic surface: 131.581

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.