MMsINC Database Search


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MMsINC code: MMs02464565

Type: Neutral
Formula: C₁₁H₁₂O₃S

SMILES:

SC1(CCOC1=O)C(O)c1ccccc1

InChI:

InChI=1/C11H12O3S/c12-9(8-4-2-1-3-5-8)11(15)6-7-14-10(11)13/h1-5,9,12,15H,6-7H2/t9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2864 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -2.90314	SlogP: 1.431	Reactive groups: 1

Topological Properties
Globularity: 0.148555	Sterimol/B1: 3.33265	Sterimol/B2: 3.54645	Sterimol/B3: 4.00919
Sterimol/B4: 4.17301	Sterimol/L: 11.7812

Surface and Volume Properties
Accessible surface: 390.239	Positive charged surface: 220.682	Negative charged surface: 169.557	Volume: 202.625
Hydrophobic surface: 284.303	Hydrophilic surface: 105.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.