MMsINC Database Search


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MMsINC code: MMs00021632

Type: Ionized
Formula: C₁₂H₉O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9923 kcal/mol

Physical Properties
Molecular Weight: 233.267 g/mol	logS: -3.93285	SlogP: 2.2577	Reactive groups: 0

Topological Properties
Globularity: 0.0495119	Sterimol/B1: 2.99082	Sterimol/B2: 3.09375	Sterimol/B3: 3.42049
Sterimol/B4: 3.42779	Sterimol/L: 13.6252

Surface and Volume Properties
Accessible surface: 423.46	Positive charged surface: 167.045	Negative charged surface: 250.445	Volume: 206.5
Hydrophobic surface: 310.558	Hydrophilic surface: 112.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00021631
ALFAAESAR-ZINC01661217