MMsINC Database Search


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MMsINC code: MMs01534535

Type: Neutral
Formula: C₉H₁₀O₄S

SMILES:

S(=O)(=O)(Cc1cc(ccc1)C(O)=O)C

InChI:

InChI=1/C9H10O4S/c1-14(12,13)6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7447 kcal/mol

Physical Properties
Molecular Weight: 214.241 g/mol	logS: -1.43901	SlogP: 1.1958	Reactive groups: 0

Topological Properties
Globularity: 0.0596889	Sterimol/B1: 3.04352	Sterimol/B2: 3.18212	Sterimol/B3: 3.62966
Sterimol/B4: 5.1797	Sterimol/L: 12.6454

Surface and Volume Properties
Accessible surface: 394.453	Positive charged surface: 207.597	Negative charged surface: 186.856	Volume: 183.125
Hydrophobic surface: 236.179	Hydrophilic surface: 158.274

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

MMs01534536
ENAMINE-ZINC04206887