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MMsINC code: MMs01302619

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(\N=C\c2ccc(OC(=O)c3cccnc3)cc2)cc1

InChI:

InChI=1/C19H15N3O4S/c20-27(24,25)18-9-5-16(6-10-18)22-12-14-3-7-17(8-4-14)26-19(23)15-2-1-11-21-13-15/h1-13H,(H2,20,24,25)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9204 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -4.39215	SlogP: 2.6988	Reactive groups: 0

Topological Properties
Globularity: 0.0266208	Sterimol/B1: 2.45538	Sterimol/B2: 2.82203	Sterimol/B3: 4.69184
Sterimol/B4: 4.72179	Sterimol/L: 22.3392

Surface and Volume Properties
Accessible surface: 651.396	Positive charged surface: 373.613	Negative charged surface: 277.783	Volume: 335.25
Hydrophobic surface: 456.734	Hydrophilic surface: 194.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01302620
ENAMINE-ZINC03194976