MMsINC Database Search


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MMsINC code: MMs00003954

Type: Neutral
Formula: C₉H₈O₂S₂

SMILES:

S(C(=S)c1ccccc1)CC(O)=O

InChI:

InChI=1/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8595 kcal/mol

Physical Properties
Molecular Weight: 212.293 g/mol	logS: -3.98675	SlogP: 2.1799	Reactive groups: 0

Topological Properties
Globularity: 0.0190449	Sterimol/B1: 2.3733	Sterimol/B2: 3.41542	Sterimol/B3: 3.50042
Sterimol/B4: 4.80688	Sterimol/L: 13.8714

Surface and Volume Properties
Accessible surface: 400.634	Positive charged surface: 183.391	Negative charged surface: 217.243	Volume: 186.25
Hydrophobic surface: 215.105	Hydrophilic surface: 185.529

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

MMs00003955
ACROSORGANICS-ZINC00096972