MMsINC Database Search


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MMsINC code: MMs03217364

Type: Ionized
Formula: C₁₆H₁₃N₂O₄S-

SMILES:

S(=O)(=O)([O-])c1cc(O)c2c(cc(Nc3ccc(N)cc3)cc2)c1

InChI:

InChI=1/C16H14N2O4S/c17-11-1-3-12(4-2-11)18-13-5-6-15-10(7-13)8-14(9-16(15)19)23(20,21)22/h1-9,18-19H,17H2,(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6856 kcal/mol

Physical Properties
Molecular Weight: 329.356 g/mol	logS: -4.3636	SlogP: 2.7753	Reactive groups: 0

Topological Properties
Globularity: 0.0309807	Sterimol/B1: 2.98704	Sterimol/B2: 3.56969	Sterimol/B3: 4.81221
Sterimol/B4: 5.86496	Sterimol/L: 15.7859

Surface and Volume Properties
Accessible surface: 535.704	Positive charged surface: 249.732	Negative charged surface: 275.31	Volume: 284.25
Hydrophobic surface: 305.153	Hydrophilic surface: 230.551

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

MMs03217363
PUBCHEM-ZINC05161892