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MMsINC code: MMs01632706

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2cc(n(c2C)-c2ccccc2)C)cc1

InChI:

InChI=1/C19H19N3O3S/c1-13-12-18(14(2)22(13)16-6-4-3-5-7-16)19(23)21-15-8-10-17(11-9-15)26(20,24)25/h3-12H,1-2H3,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6699 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -4.36935	SlogP: 2.99384	Reactive groups: 0

Topological Properties
Globularity: 0.032376	Sterimol/B1: 2.16829	Sterimol/B2: 2.3366	Sterimol/B3: 3.96668
Sterimol/B4: 6.67099	Sterimol/L: 19.4412

Surface and Volume Properties
Accessible surface: 618.891	Positive charged surface: 336.429	Negative charged surface: 282.462	Volume: 339.375
Hydrophobic surface: 448.113	Hydrophilic surface: 170.778

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs01632707
ENAMINE-ZINC05687512