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MMsINC code: MMs02333246

Type: Neutral
Formula: C₁₀H₁₂O₄S

SMILES:

S(=O)(=O)(Cc1ccccc1)C(C(O)=O)C

InChI:

InChI=1/C10H12O4S/c1-8(10(11)12)15(13,14)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9518 kcal/mol

Physical Properties
Molecular Weight: 228.268 g/mol	logS: -1.79266	SlogP: 1.3409	Reactive groups: 0

Topological Properties
Globularity: 0.0909555	Sterimol/B1: 2.28715	Sterimol/B2: 2.57534	Sterimol/B3: 4.29981
Sterimol/B4: 4.84538	Sterimol/L: 13.5456

Surface and Volume Properties
Accessible surface: 416.15	Positive charged surface: 223.497	Negative charged surface: 192.652	Volume: 199.375
Hydrophobic surface: 261.495	Hydrophilic surface: 154.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02333247
NCID-ZINC01704442