MMsINC Database Search


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MMsINC code: MMs02287800

Type: Neutral
Formula: C₁₁H₁₄O₄S

SMILES:

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

InChI:

InChI=1/C11H14O4S/c1-16(14,15)8-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,12,13)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9102 kcal/mol

Physical Properties
Molecular Weight: 242.295 g/mol	logS: -1.2834	SlogP: 0.97447	Reactive groups: 0

Topological Properties
Globularity: 0.0833883	Sterimol/B1: 3.48928	Sterimol/B2: 3.59133	Sterimol/B3: 3.65713
Sterimol/B4: 4.37168	Sterimol/L: 13.9531

Surface and Volume Properties
Accessible surface: 432.482	Positive charged surface: 242.345	Negative charged surface: 190.137	Volume: 216.625
Hydrophobic surface: 317.058	Hydrophilic surface: 115.424

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

MMs02287801
NCID-ZINC01647273