MMsINC Database Search


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MMsINC code: MMs01539240

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1ccc(N=Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)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)=71.6844 kcal/mol

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

Topological Properties
Globularity: 0.0161671	Sterimol/B1: 2.51264	Sterimol/B2: 2.72762	Sterimol/B3: 3.26751
Sterimol/B4: 7.57929	Sterimol/L: 16.0961

Surface and Volume Properties
Accessible surface: 534.476	Positive charged surface: 212.328	Negative charged surface: 311.898	Volume: 280
Hydrophobic surface: 380.946	Hydrophilic surface: 153.53

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

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Parent related molecule:

MMs01539239
ENAMINE-ZINC04416663