MMsINC Database Search


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MMsINC code: MMs03321869

Type: Neutral
Formula: C₁₀H₁₂O₂S₂

SMILES:

SC(=S)OCCC(O)c1ccccc1

InChI:

InChI=1/C10H12O2S2/c11-9(6-7-12-10(13)14)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1855 kcal/mol

Physical Properties
Molecular Weight: 228.336 g/mol	logS: -4.06354	SlogP: 2.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0752449	Sterimol/B1: 3.32998	Sterimol/B2: 3.59538	Sterimol/B3: 3.63546
Sterimol/B4: 4.15208	Sterimol/L: 14.8445

Surface and Volume Properties
Accessible surface: 448.717	Positive charged surface: 207.177	Negative charged surface: 241.54	Volume: 211.5
Hydrophobic surface: 269.316	Hydrophilic surface: 179.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.