MMsINC Database Search


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MMsINC code: MMs01981438

Type: Neutral
Formula: C₁₉H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C19H18N4O5S/c1-27-15-5-3-4-13(10-15)19(24)22-14-6-8-16(9-7-14)29(25,26)23-17-11-18(28-2)21-12-20-17/h3-12H,1-2H3,(H,22,24)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7613 kcal/mol

Physical Properties
Molecular Weight: 414.442 g/mol	logS: -4.64285	SlogP: 2.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0345749	Sterimol/B1: 2.70956	Sterimol/B2: 4.30705	Sterimol/B3: 4.93278
Sterimol/B4: 6.27684	Sterimol/L: 20.795

Surface and Volume Properties
Accessible surface: 662.345	Positive charged surface: 424.984	Negative charged surface: 237.362	Volume: 357.5
Hydrophobic surface: 473.977	Hydrophilic surface: 188.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.