MMsINC Database Search


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MMsINC code: MMs03553882

Type: Ionized
Formula: C₁₆H₁₁N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N=Nc2ccc3c(cccc3O)c2O)ccc1

InChI:

InChI=1/C16H12N2O5S/c19-15-6-2-5-13-12(15)7-8-14(16(13)20)18-17-10-3-1-4-11(9-10)24(21,22)23/h1-9,19-20H,(H,21,22,23)/p-1/b18-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.45 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -4.55325	SlogP: 3.5705	Reactive groups: 0

Topological Properties
Globularity: 0.0174023	Sterimol/B1: 2.24137	Sterimol/B2: 2.4911	Sterimol/B3: 3.9598
Sterimol/B4: 6.18922	Sterimol/L: 17.3407

Surface and Volume Properties
Accessible surface: 538.071	Positive charged surface: 219.781	Negative charged surface: 307.932	Volume: 285.625
Hydrophobic surface: 353.742	Hydrophilic surface: 184.329

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

MMs03553881
PUBCHEM-ZINC06133709