MMsINC Database Search


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

MMsINC code: MMs02760700

Type: Neutral
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(C1=C(C)C(N(CCc2ccncc2)C1=N)C)c1ccccc1

InChI:

InChI=1/C19H21N3O2S/c1-14-15(2)22(13-10-16-8-11-21-12-9-16)19(20)18(14)25(23,24)17-6-4-3-5-7-17/h3-9,11-12,15,20H,10,13H2,1-2H3/b20-19-/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3477 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.42851	SlogP: 3.05334	Reactive groups: 0

Topological Properties
Globularity: 0.102083	Sterimol/B1: 2.54741	Sterimol/B2: 3.48431	Sterimol/B3: 4.8918
Sterimol/B4: 8.88228	Sterimol/L: 15.0963

Surface and Volume Properties
Accessible surface: 599.769	Positive charged surface: 369.35	Negative charged surface: 230.419	Volume: 339.875
Hydrophobic surface: 479.832	Hydrophilic surface: 119.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02760702 PUBCHEM-ZINC01047518	MMs02760703 PUBCHEM-ZINC01047518	MMs02760701 PUBCHEM-ZINC01047518
MMs02760704 PUBCHEM-ZINC01047518