MMsINC Database Search


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MMsINC code: MMs00583177

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

S1(OC(C(O1)C)(c1ccccc1)c1ccccc1)=O

InChI:

InChI=1/C15H14O3S/c1-12-15(18-19(16)17-12,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-12H,1H3/t12-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.37 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -4.37216	SlogP: 3.2557	Reactive groups: 0

Topological Properties
Globularity: 0.334075	Sterimol/B1: 2.32208	Sterimol/B2: 3.98774	Sterimol/B3: 5.28391
Sterimol/B4: 6.07646	Sterimol/L: 11.6715

Surface and Volume Properties
Accessible surface: 456.217	Positive charged surface: 241.908	Negative charged surface: 214.309	Volume: 247.125
Hydrophobic surface: 355.887	Hydrophilic surface: 100.33

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.