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NCID-ZINC01708390

MMsINC code: MMs02336212

Type: Neutral
Formula: C₇H₆O₂S₂

SMILES:

s1cccc1CC(=S)C(O)=O

InChI:

InChI=1/C7H6O2S2/c8-7(9)6(10)4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5948 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.255 g/mol	logS: -2.80705	SlogP: 1.74507	Reactive groups: 0

Topological Properties
Globularity: 0.104754	Sterimol/B1: 2.63217	Sterimol/B2: 3.05528	Sterimol/B3: 3.97554
Sterimol/B4: 4.23182	Sterimol/L: 11.6403

Surface and Volume Properties
Accessible surface: 349.249	Positive charged surface: 155.143	Negative charged surface: 194.106	Volume: 157.125
Hydrophobic surface: 199.149	Hydrophilic surface: 150.1

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02336213
NCID-ZINC01708390