MMsINC Database Search


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MMsINC code: MMs02220644

Type: Neutral
Formula: C₁₃H₁₂O₄S

SMILES:

S1Cc2c(cccc2)C(OC(=O)C)=C1C(OC)=O

InChI:

InChI=1/C13H12O4S/c1-8(14)17-11-10-6-4-3-5-9(10)7-18-12(11)13(15)16-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4011 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -3.84181	SlogP: 2.6045	Reactive groups: 0

Topological Properties
Globularity: 0.0769124	Sterimol/B1: 2.0349	Sterimol/B2: 2.73986	Sterimol/B3: 3.57257
Sterimol/B4: 8.36776	Sterimol/L: 13.4638

Surface and Volume Properties
Accessible surface: 467.997	Positive charged surface: 293.659	Negative charged surface: 174.338	Volume: 235.75
Hydrophobic surface: 360.528	Hydrophilic surface: 107.469

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.