MMsINC Database Search


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MMsINC code: MMs02760704

Type: Tautomer
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(C1C(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/h3-9,11-12,18,20H,10,13H2,1-2H3/b20-19+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5735 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -3.10866	SlogP: 3.05334	Reactive groups: 0

Topological Properties
Globularity: 0.0513028	Sterimol/B1: 2.24289	Sterimol/B2: 3.16296	Sterimol/B3: 3.76474
Sterimol/B4: 9.39579	Sterimol/L: 16.2109

Surface and Volume Properties
Accessible surface: 580.033	Positive charged surface: 357.391	Negative charged surface: 222.642	Volume: 337.375
Hydrophobic surface: 483.568	Hydrophilic surface: 96.465

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:

Parent related molecule:

MMs02760700
PUBCHEM-ZINC01047518