MMsINC Database Search


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MMsINC code: MMs00177694

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C19H19N3O3S/c1-22(14-19(23)21-13-15-5-4-10-20-12-15)26(24,25)18-9-8-16-6-2-3-7-17(16)11-18/h2-12H,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1007 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -3.85865	SlogP: 2.4381	Reactive groups: 0

Topological Properties
Globularity: 0.0432793	Sterimol/B1: 2.27237	Sterimol/B2: 2.95365	Sterimol/B3: 4.789
Sterimol/B4: 7.3762	Sterimol/L: 19.3197

Surface and Volume Properties
Accessible surface: 628.088	Positive charged surface: 387.082	Negative charged surface: 230.049	Volume: 341.5
Hydrophobic surface: 513.326	Hydrophilic surface: 114.762

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

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Ions/Tautomers related molecules: no related molecules available.