MMsINC Database Search


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MMsINC code: MMs02455137

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2cc(O)cc3c2cccc3)cc1

InChI:

InChI=1/C16H12N2O4S/c19-13-9-11-3-1-2-4-15(11)16(10-13)18-17-12-5-7-14(8-6-12)23(20,21)22/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)=64.1238 kcal/mol

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

Topological Properties
Globularity: 0.0164887	Sterimol/B1: 2.82459	Sterimol/B2: 2.93398	Sterimol/B3: 3.0545
Sterimol/B4: 7.92954	Sterimol/L: 16.0012

Surface and Volume Properties
Accessible surface: 535.625	Positive charged surface: 215.191	Negative charged surface: 310.17	Volume: 279.25
Hydrophobic surface: 373.829	Hydrophilic surface: 161.796

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:

MMs02455136
NCID-ZINC05368899