MMsINC Database Search


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MMsINC code: MMs01983665

Type: Neutral
Formula: C₁₃H₁₄O₄S

SMILES:

S1(=O)(=O)CC(C=C1)CC(Oc1ccccc1C)=O

InChI:

InChI=1/C13H14O4S/c1-10-4-2-3-5-12(10)17-13(14)8-11-6-7-18(15,16)9-11/h2-7,11H,8-9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8056 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -2.06249	SlogP: 1.84882	Reactive groups: 0

Topological Properties
Globularity: 0.0667544	Sterimol/B1: 2.21133	Sterimol/B2: 3.42208	Sterimol/B3: 3.47102
Sterimol/B4: 6.40655	Sterimol/L: 14.8665

Surface and Volume Properties
Accessible surface: 474.612	Positive charged surface: 246.088	Negative charged surface: 228.524	Volume: 237.25
Hydrophobic surface: 364.015	Hydrophilic surface: 110.597

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