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MMsINC code: MMs03163501

Type: Neutral
Formula: C₁₁H₁₂O₃S

SMILES:

S(C(CC(O)=O)c1ccccc1)C(=O)C

InChI:

InChI=1/C11H12O3S/c1-8(12)15-10(7-11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9781 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -2.62275	SlogP: 2.5776	Reactive groups: 0

Topological Properties
Globularity: 0.219273	Sterimol/B1: 2.13507	Sterimol/B2: 3.3521	Sterimol/B3: 4.08216
Sterimol/B4: 7.82599	Sterimol/L: 12.0994

Surface and Volume Properties
Accessible surface: 423.545	Positive charged surface: 238.631	Negative charged surface: 184.914	Volume: 208
Hydrophobic surface: 288.183	Hydrophilic surface: 135.362

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03163502
PUBCHEM-ZINC04725223