MMsINC Database Search


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MMsINC code: MMs01530374

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccc(OC)cc1)c1ccc(Oc2ncccn2)cc1

InChI:

InChI=1/C17H15N3O4S/c1-23-14-5-3-13(4-6-14)20-25(21,22)16-9-7-15(8-10-16)24-17-18-11-2-12-19-17/h2-12,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9804 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.38441	SlogP: 3.0783	Reactive groups: 0

Topological Properties
Globularity: 0.0975503	Sterimol/B1: 2.39832	Sterimol/B2: 4.0741	Sterimol/B3: 4.29035
Sterimol/B4: 9.00558	Sterimol/L: 15.87

Surface and Volume Properties
Accessible surface: 587.555	Positive charged surface: 379.032	Negative charged surface: 208.523	Volume: 314
Hydrophobic surface: 465.478	Hydrophilic surface: 122.077

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: no related molecules available.