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PUBCHEM-ZINC05131919

MMsINC code: MMs03206845

Type: Neutral
Formula: C₃H₆O₂S₂

SMILES:

SC(C(O)=O)CS

InChI:

InChI=1/C3H6O2S2/c4-3(5)2(7)1-6/h2,6-7H,1H2,(H,4,5)/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.7239 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.211 g/mol	logS: -1.5633	SlogP: 0.2992	Reactive groups: 1

Topological Properties
Globularity: 0.175879	Sterimol/B1: 2.57085	Sterimol/B2: 2.91093	Sterimol/B3: 3.23984
Sterimol/B4: 4.61318	Sterimol/L: 9.49911

Surface and Volume Properties
Accessible surface: 288.336	Positive charged surface: 144.138	Negative charged surface: 144.198	Volume: 112.5
Hydrophobic surface: 101.026	Hydrophilic surface: 187.31

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03206846
PUBCHEM-ZINC05131919