MMsINC Database Search


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

MMsINC code: MMs02755681

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S1\C(=C\c2c3c(n(c2)C)cccc3)\C(=O)N(CC(=O)Nc2ccc(cc2)C)C1=O

InChI:

InChI=1/C22H19N3O3S/c1-14-7-9-16(10-8-14)23-20(26)13-25-21(27)19(29-22(25)28)11-15-12-24(2)18-6-4-3-5-17(15)18/h3-12H,13H2,1-2H3,(H,23,26)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0031 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -5.63893	SlogP: 4.52092	Reactive groups: 0

Topological Properties
Globularity: 0.0629996	Sterimol/B1: 2.80812	Sterimol/B2: 3.2838	Sterimol/B3: 5.55418
Sterimol/B4: 7.17917	Sterimol/L: 19.8539

Surface and Volume Properties
Accessible surface: 678.539	Positive charged surface: 375.495	Negative charged surface: 297.028	Volume: 372.5
Hydrophobic surface: 519.291	Hydrophilic surface: 159.248

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.