MMsINC Database Search


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MMsINC code: MMs02248206

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

SC(=O)c1ccccc1C(OCC)=O

InChI:

InChI=1/C10H10O3S/c1-2-13-9(11)7-5-3-4-6-8(7)10(12)14/h3-6H,2H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5708 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -3.44315	SlogP: 1.9333	Reactive groups: 0

Topological Properties
Globularity: 0.048604	Sterimol/B1: 2.52957	Sterimol/B2: 3.85442	Sterimol/B3: 4.48107
Sterimol/B4: 5.91916	Sterimol/L: 12.232

Surface and Volume Properties
Accessible surface: 409.423	Positive charged surface: 230.299	Negative charged surface: 179.124	Volume: 192
Hydrophobic surface: 279.077	Hydrophilic surface: 130.346

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.