MMsINC Database Search


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MMsINC code: MMs00219281

Type: Neutral
Formula: C₁₉H₁₈N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)c2ccccc2OCC)cc1

InChI:

InChI=1/C19H18N4O4S/c1-2-27-17-7-4-3-6-16(17)18(24)22-14-8-10-15(11-9-14)28(25,26)23-19-20-12-5-13-21-19/h3-13H,2H2,1H3,(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)=51.1091 kcal/mol

Physical Properties
Molecular Weight: 398.443 g/mol	logS: -4.8989	SlogP: 2.9284	Reactive groups: 0

Topological Properties
Globularity: 0.0285401	Sterimol/B1: 2.50446	Sterimol/B2: 3.2374	Sterimol/B3: 4.08163
Sterimol/B4: 8.78746	Sterimol/L: 17.8112

Surface and Volume Properties
Accessible surface: 651.802	Positive charged surface: 401.061	Negative charged surface: 250.74	Volume: 350.875
Hydrophobic surface: 481.799	Hydrophilic surface: 170.003

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.