MMsINC Database Search


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

MMsINC code: MMs01028453

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S1N(C(C(=O)NCCc2c3c([nH]c2)cccc3)C)C(=O)c2c1cccc2

InChI:

InChI=1/C20H19N3O2S/c1-13(23-20(25)16-7-3-5-9-18(16)26-23)19(24)21-11-10-14-12-22-17-8-4-2-6-15(14)17/h2-9,12-13,22H,10-11H2,1H3,(H,21,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6979 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.32623	SlogP: 3.37817	Reactive groups: 0

Topological Properties
Globularity: 0.0768691	Sterimol/B1: 2.0575	Sterimol/B2: 3.47125	Sterimol/B3: 4.75154
Sterimol/B4: 7.3396	Sterimol/L: 18.5945

Surface and Volume Properties
Accessible surface: 628.643	Positive charged surface: 354.317	Negative charged surface: 269.602	Volume: 341.875
Hydrophobic surface: 507.925	Hydrophilic surface: 120.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.