MMsINC Database Search


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MMsINC code: MMs02891944

Type: Neutral
Formula: C₁₀H₈O₄S₂

SMILES:

s1c2cc(sc2cc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C10H8O4S2/c1-13-9(11)7-3-5-6(15-7)4-8(16-5)10(12)14-2/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5435 kcal/mol

Physical Properties
Molecular Weight: 256.302 g/mol	logS: -3.57716	SlogP: 2.536	Reactive groups: 0

Topological Properties
Globularity: 0.00704211	Sterimol/B1: 2.37443	Sterimol/B2: 2.37605	Sterimol/B3: 3.29807
Sterimol/B4: 4.02975	Sterimol/L: 16.1865

Surface and Volume Properties
Accessible surface: 452.731	Positive charged surface: 259.93	Negative charged surface: 192.801	Volume: 210.5
Hydrophobic surface: 365.426	Hydrophilic surface: 87.305

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.