MMsINC Database Search


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MMsINC code: MMs03070093

Type: Ionized
Formula: C₁₀H₁₁O₄S-

SMILES:

S(=O)(=O)(C)c1ccc(cc1CC(=O)[O-])C

InChI:

InChI=1/C10H12O4S/c1-7-3-4-9(15(2,13)14)8(5-7)6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6343 kcal/mol

Physical Properties
Molecular Weight: 227.26 g/mol	logS: -2.29081	SlogP: -0.30911	Reactive groups: 0

Topological Properties
Globularity: 0.118425	Sterimol/B1: 2.89966	Sterimol/B2: 3.87869	Sterimol/B3: 4.18797
Sterimol/B4: 5.82653	Sterimol/L: 11.3274

Surface and Volume Properties
Accessible surface: 405.151	Positive charged surface: 180.976	Negative charged surface: 224.175	Volume: 197.125
Hydrophobic surface: 256.523	Hydrophilic surface: 148.628

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03070092
PUBCHEM-ZINC03750869