MMsINC Database Search


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MMsINC code: MMs02495449

Type: Neutral
Formula: C₁₀H₁₂O₂S₂

SMILES:

S1(=O)CCCS(=O)C1c1ccccc1

InChI:

InChI=1/C10H12O2S2/c11-13-7-4-8-14(12)10(13)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.633 kcal/mol

Physical Properties
Molecular Weight: 228.336 g/mol	logS: -2.11108	SlogP: 1.6818	Reactive groups: 0

Topological Properties
Globularity: 0.133965	Sterimol/B1: 3.48387	Sterimol/B2: 3.55126	Sterimol/B3: 3.90096
Sterimol/B4: 3.90398	Sterimol/L: 12.3577

Surface and Volume Properties
Accessible surface: 398.783	Positive charged surface: 251.716	Negative charged surface: 147.066	Volume: 200.25
Hydrophobic surface: 343.368	Hydrophilic surface: 55.415

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.