MMsINC Database Search


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MMsINC code: MMs02760701

Type: Tautomer
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)=79.372 kcal/mol

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

Topological Properties
Globularity: 0.102798	Sterimol/B1: 2.53336	Sterimol/B2: 3.50271	Sterimol/B3: 4.88672
Sterimol/B4: 8.87288	Sterimol/L: 15.1097

Surface and Volume Properties
Accessible surface: 600.505	Positive charged surface: 363.189	Negative charged surface: 237.316	Volume: 339.25
Hydrophobic surface: 481.892	Hydrophilic surface: 118.613

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