MMsINC Database Search


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MMsINC code: MMs01648945

Type: Neutral
Formula: C₁₉H₁₅N₃O₄S₂

SMILES:

s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)NCc2occc2)cc1

InChI:

InChI=1/C19H15N3O4S2/c23-19(13-3-8-17-18(10-13)27-12-20-17)22-14-4-6-16(7-5-14)28(24,25)21-11-15-2-1-9-26-15/h1-10,12,21H,11H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6661 kcal/mol

Physical Properties
Molecular Weight: 413.478 g/mol	logS: -5.39743	SlogP: 3.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0402916	Sterimol/B1: 2.27636	Sterimol/B2: 2.49594	Sterimol/B3: 5.10747
Sterimol/B4: 7.82059	Sterimol/L: 20.8513

Surface and Volume Properties
Accessible surface: 655.62	Positive charged surface: 314.718	Negative charged surface: 340.902	Volume: 351.875
Hydrophobic surface: 462.775	Hydrophilic surface: 192.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.