MMsINC Database Search


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MMsINC code: MMs00165275

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1OC)c1ccc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H17N3O4S/c1-26-18-5-3-2-4-17(18)22-27(24,25)16-8-6-15(7-9-16)21-19(23)14-10-12-20-13-11-14/h2-13,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6314 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -3.80895	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.142207	Sterimol/B1: 2.52017	Sterimol/B2: 3.05426	Sterimol/B3: 7.41374
Sterimol/B4: 7.50184	Sterimol/L: 15.4995

Surface and Volume Properties
Accessible surface: 613.907	Positive charged surface: 382.551	Negative charged surface: 231.356	Volume: 337.5
Hydrophobic surface: 477.618	Hydrophilic surface: 136.289

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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Ions/Tautomers related molecules: no related molecules available.