MMsINC Database Search


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MMsINC code: MMs01734209

Type: Neutral
Formula: C₁₆H₁₂N₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(O)=O)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0504 kcal/mol

Physical Properties
Molecular Weight: 344.347 g/mol	logS: -3.24271	SlogP: 2.4394	Reactive groups: 0

Topological Properties
Globularity: 0.181072	Sterimol/B1: 3.67944	Sterimol/B2: 4.68135	Sterimol/B3: 4.73577
Sterimol/B4: 5.54355	Sterimol/L: 13.4585

Surface and Volume Properties
Accessible surface: 494.283	Positive charged surface: 262.169	Negative charged surface: 227.105	Volume: 282
Hydrophobic surface: 282.904	Hydrophilic surface: 211.379

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01734210
IBS-ZINC00271805