MMsINC Database Search


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MMsINC code: MMs00050962

Type: Neutral
Formula: C₁₁H₁₄O₄S₂

SMILES:

s1cccc1C(SCC(OC)=O)CC(OC)=O

InChI:

InChI=1/C11H14O4S2/c1-14-10(12)6-9(8-4-3-5-16-8)17-7-11(13)15-2/h3-5,9H,6-7H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3159 kcal/mol

Physical Properties
Molecular Weight: 274.361 g/mol	logS: -2.85525	SlogP: 2.354	Reactive groups: 1

Topological Properties
Globularity: 0.08035	Sterimol/B1: 2.25256	Sterimol/B2: 3.44099	Sterimol/B3: 3.81623
Sterimol/B4: 9.10326	Sterimol/L: 14.4695

Surface and Volume Properties
Accessible surface: 508.052	Positive charged surface: 337.096	Negative charged surface: 170.956	Volume: 243.25
Hydrophobic surface: 407.039	Hydrophilic surface: 101.013

Pharmacophoric Properties
Hydrogen bond donors: 0	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.