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MMsINC code: MMs03228555

Type: Tautomer
Formula: C₁₉H₁₇N₃O₄S₂

SMILES:

s1ccnc1NS(=O)(=O)c1ccc(N\C=C/C(=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C19H17N3O4S2/c1-26-16-6-2-14(3-7-16)18(23)10-11-20-15-4-8-17(9-5-15)28(24,25)22-19-21-12-13-27-19/h2-13,20H,1H3,(H,21,22)/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7125 kcal/mol

Physical Properties
Molecular Weight: 415.494 g/mol	logS: -4.73675	SlogP: 3.761	Reactive groups: 1

Topological Properties
Globularity: 0.038933	Sterimol/B1: 3.66559	Sterimol/B2: 4.08572	Sterimol/B3: 4.61871
Sterimol/B4: 5.60105	Sterimol/L: 20.2006

Surface and Volume Properties
Accessible surface: 653.631	Positive charged surface: 358.009	Negative charged surface: 295.622	Volume: 355.875
Hydrophobic surface: 498.152	Hydrophilic surface: 155.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03228554
PUBCHEM-ZINC05260061