MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00170171

Type: Neutral
Formula: C₁₇H₁₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1ncccn1)c1ccc(NC(Oc2ccccc2)=O)cc1

InChI:

InChI=1/C17H14N4O4S/c22-17(25-14-5-2-1-3-6-14)20-13-7-9-15(10-8-13)26(23,24)21-16-18-11-4-12-19-16/h1-12H,(H,20,22)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6218 kcal/mol

Physical Properties
Molecular Weight: 370.389 g/mol	logS: -4.56256	SlogP: 2.8883	Reactive groups: 0

Topological Properties
Globularity: 0.0449838	Sterimol/B1: 3.65437	Sterimol/B2: 4.13834	Sterimol/B3: 4.17904
Sterimol/B4: 6.32115	Sterimol/L: 17.3031

Surface and Volume Properties
Accessible surface: 593.276	Positive charged surface: 339.902	Negative charged surface: 253.374	Volume: 317.125
Hydrophobic surface: 427.961	Hydrophilic surface: 165.315

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.