MMsINC Database Search


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MMsINC code: MMs02303065

Type: Neutral
Formula: C₁₀H₁₂O₅S

SMILES:

S(O)(=O)(=O)C(C(OCC)=O)c1ccccc1

InChI:

InChI=1/C10H12O5S/c1-2-15-10(11)9(16(12,13)14)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3495 kcal/mol

Physical Properties
Molecular Weight: 244.267 g/mol	logS: -2.11437	SlogP: 0.7084	Reactive groups: 0

Topological Properties
Globularity: 0.152205	Sterimol/B1: 2.70632	Sterimol/B2: 3.56382	Sterimol/B3: 3.8636
Sterimol/B4: 5.74093	Sterimol/L: 13.1125

Surface and Volume Properties
Accessible surface: 440.402	Positive charged surface: 246.795	Negative charged surface: 193.608	Volume: 205.625
Hydrophobic surface: 286.026	Hydrophilic surface: 154.376

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02303066
NCID-ZINC01666929