MMsINC Database Search


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MMsINC code: MMs01001840

Type: Neutral
Formula: C₁₄H₁₂O₄S₂

SMILES:

s1c-2c(cc1C(OCC)=O)CS(=O)(=O)c1c-2cccc1

InChI:

InChI=1/C14H12O4S2/c1-2-18-14(15)11-7-9-8-20(16,17)12-6-4-3-5-10(12)13(9)19-11/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4812 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -4.55876	SlogP: 3.1455	Reactive groups: 0

Topological Properties
Globularity: 0.02343	Sterimol/B1: 3.18471	Sterimol/B2: 3.55025	Sterimol/B3: 3.81844
Sterimol/B4: 6.20449	Sterimol/L: 15.5943

Surface and Volume Properties
Accessible surface: 504.763	Positive charged surface: 255.393	Negative charged surface: 249.37	Volume: 258.125
Hydrophobic surface: 373.469	Hydrophilic surface: 131.294

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.