MMsINC Database Search


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MMsINC code: MMs02760703

Type: Tautomer
Formula: C₁₉H₂₁N₃O₂S

SMILES:

S(=O)(=O)(c1c(C)c(n(CCc2ccncc2)c1N)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/h3-9,11-12H,10,13,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7889 kcal/mol

Physical Properties
Molecular Weight: 355.462 g/mol	logS: -2.76389	SlogP: 3.42401	Reactive groups: 0

Topological Properties
Globularity: 0.0722188	Sterimol/B1: 2.38666	Sterimol/B2: 3.69078	Sterimol/B3: 4.36735
Sterimol/B4: 7.79183	Sterimol/L: 16.5199

Surface and Volume Properties
Accessible surface: 590.972	Positive charged surface: 351.105	Negative charged surface: 239.867	Volume: 336.125
Hydrophobic surface: 489.106	Hydrophilic surface: 101.866

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

Parent related molecule:

MMs02760700
PUBCHEM-ZINC01047518