MMsINC Database Search


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

MMsINC code: MMs00214772

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(cc1)C(=O)C)C1=Nc2c(cccc2)C(=O)N1CC

InChI:

InChI=1/C20H19N3O3S/c1-3-23-19(26)16-6-4-5-7-17(16)22-20(23)27-12-18(25)21-15-10-8-14(9-11-15)13(2)24/h4-11H,3,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2011 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -5.76921	SlogP: 3.7243	Reactive groups: 0

Topological Properties
Globularity: 0.0225628	Sterimol/B1: 2.0689	Sterimol/B2: 2.55024	Sterimol/B3: 4.23251
Sterimol/B4: 9.11239	Sterimol/L: 19.99

Surface and Volume Properties
Accessible surface: 643.068	Positive charged surface: 381.415	Negative charged surface: 261.654	Volume: 353
Hydrophobic surface: 477.219	Hydrophilic surface: 165.849

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.