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MMsINC code: MMs03268095

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(N2N=C(C)\C(=C/C=C/c3ccccc3)\C2=O)cc1

InChI:

InChI=1/C19H17N3O3S/c1-14-18(9-5-8-15-6-3-2-4-7-15)19(23)22(21-14)16-10-12-17(13-11-16)26(20,24)25/h2-13H,1H3,(H2,20,24,25)/b8-5+,18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3088 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -5.81786	SlogP: 2.6963	Reactive groups: 0

Topological Properties
Globularity: 0.00958642	Sterimol/B1: 2.49645	Sterimol/B2: 2.64852	Sterimol/B3: 3.2923
Sterimol/B4: 5.91853	Sterimol/L: 20.5409

Surface and Volume Properties
Accessible surface: 610.11	Positive charged surface: 307.552	Negative charged surface: 302.558	Volume: 334.625
Hydrophobic surface: 425.273	Hydrophilic surface: 184.837

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

MMs03268096
PUBCHEM-ZINC05431590