MMsINC Database Search


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MMsINC code: MMs02759434

Type: Neutral
Formula: C₁₃H₁₂O₄S

SMILES:

s1c2c(cc(cc2)C)c(C(OC)=O)c1C(OC)=O

InChI:

InChI=1/C13H12O4S/c1-7-4-5-9-8(6-7)10(12(14)16-2)11(18-9)13(15)17-3/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8464 kcal/mol

Physical Properties
Molecular Weight: 264.301 g/mol	logS: -4.27561	SlogP: 2.78292	Reactive groups: 0

Topological Properties
Globularity: 0.0273733	Sterimol/B1: 2.96538	Sterimol/B2: 3.11084	Sterimol/B3: 5.11943
Sterimol/B4: 5.50178	Sterimol/L: 13.9857

Surface and Volume Properties
Accessible surface: 484.5	Positive charged surface: 297.695	Negative charged surface: 180.932	Volume: 237.625
Hydrophobic surface: 419.739	Hydrophilic surface: 64.761

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.