MMsINC Database Search


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MMsINC code: MMs02824675

Type: Ionized
Formula: C₁₇H₁₄NO₅S-

SMILES:

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

InChI:

InChI=1/C17H15NO5S/c1-23-14-5-2-12(3-6-14)18-13-4-7-16-11(8-13)9-15(10-17(16)19)24(20,21)22/h2-10,18-19H,1H3,(H,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4399 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -4.6931	SlogP: 3.2017	Reactive groups: 0

Topological Properties
Globularity: 0.0385739	Sterimol/B1: 2.55901	Sterimol/B2: 3.75649	Sterimol/B3: 4.39529
Sterimol/B4: 7.27314	Sterimol/L: 16.0391

Surface and Volume Properties
Accessible surface: 563.617	Positive charged surface: 282.659	Negative charged surface: 269.447	Volume: 295.875
Hydrophobic surface: 382.872	Hydrophilic surface: 180.745

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

MMs02824674
PUBCHEM-ZINC01847841