MMsINC Database Search


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MMsINC code: MMs02408295

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1c2c(ccc1)c(O)c(N=Nc1ccccc1)cc2

InChI:

InChI=1/C16H12N2O4S/c19-16-13-7-4-8-15(23(20,21)22)12(13)9-10-14(16)18-17-11-5-2-1-3-6-11/h1-10,19H,(H,20,21,22)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8587 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -4.9152	SlogP: 3.8649	Reactive groups: 0

Topological Properties
Globularity: 0.016191	Sterimol/B1: 2.65409	Sterimol/B2: 3.41502	Sterimol/B3: 4.23417
Sterimol/B4: 4.69198	Sterimol/L: 17.2145

Surface and Volume Properties
Accessible surface: 529.326	Positive charged surface: 214.278	Negative charged surface: 304.662	Volume: 277.5
Hydrophobic surface: 398.846	Hydrophilic surface: 130.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

Parent related molecule:

MMs02408294
NCID-ZINC04803981