MMsINC Database Search


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MMsINC code: MMs00219205

Type: Neutral
Formula: C₁₉H₁₈N₄O₅S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccc(OC)cc2OC)cc1

InChI:

InChI=1/C19H18N4O5S/c1-27-14-6-9-16(17(12-14)28-2)18(24)22-13-4-7-15(8-5-13)29(25,26)23-19-20-10-3-11-21-19/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)=65.8218 kcal/mol

Physical Properties
Molecular Weight: 414.442 g/mol	logS: -4.62207	SlogP: 2.5469	Reactive groups: 0

Topological Properties
Globularity: 0.0257425	Sterimol/B1: 2.37404	Sterimol/B2: 3.28334	Sterimol/B3: 3.92881
Sterimol/B4: 8.50591	Sterimol/L: 19.089

Surface and Volume Properties
Accessible surface: 654.435	Positive charged surface: 442.69	Negative charged surface: 211.745	Volume: 359.375
Hydrophobic surface: 492.286	Hydrophilic surface: 162.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.