MMsINC Database Search


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MMsINC code: MMs02027810

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(\N=C\c2ccc(OC(=O)c3ncccc3)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7688 kcal/mol

Physical Properties
Molecular Weight: 381.412 g/mol	logS: -4.54507	SlogP: 2.6988	Reactive groups: 0

Topological Properties
Globularity: 0.0258876	Sterimol/B1: 2.37719	Sterimol/B2: 2.7389	Sterimol/B3: 4.70335
Sterimol/B4: 4.79729	Sterimol/L: 22.186

Surface and Volume Properties
Accessible surface: 654.852	Positive charged surface: 359.044	Negative charged surface: 295.809	Volume: 335.5
Hydrophobic surface: 451.765	Hydrophilic surface: 203.087

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

MMs02027811
IFLAB-ZINC04194517