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IFLAB-ZINC02458573

MMsINC code: MMs01991397

Type: Ionized
Formula: C₉H₅O₂S₂-

SMILES:

s1c(ccc1C(=O)[O-])-c1ccsc1

InChI:

InChI=1/C9H6O2S2/c10-9(11)8-2-1-7(13-8)6-3-4-12-5-6/h1-5H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1863 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 209.269 g/mol	logS: -3.47033	SlogP: 1.8401	Reactive groups: 0

Topological Properties
Globularity: 0.0106265	Sterimol/B1: 2.097	Sterimol/B2: 2.46635	Sterimol/B3: 2.71893
Sterimol/B4: 5.22519	Sterimol/L: 12.6145

Surface and Volume Properties
Accessible surface: 369.443	Positive charged surface: 115.836	Negative charged surface: 253.607	Volume: 173.875
Hydrophobic surface: 277.409	Hydrophilic surface: 92.034

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs01991396
IFLAB-ZINC02458573