MMsINC Database Search


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MMsINC code: MMs01072194

Type: Neutral
Formula: C₁₀H₁₃NO₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(OCC)=O)C

InChI:

InChI=1/C10H13NO4S/c1-3-15-10(12)8-5-4-6-9(7-8)11-16(2,13)14/h4-7,11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4981 kcal/mol

Physical Properties
Molecular Weight: 243.283 g/mol	logS: -1.9318	SlogP: 1.2348	Reactive groups: 0

Topological Properties
Globularity: 0.066227	Sterimol/B1: 3.14784	Sterimol/B2: 3.59767	Sterimol/B3: 3.62825
Sterimol/B4: 4.61359	Sterimol/L: 14.9485

Surface and Volume Properties
Accessible surface: 451.002	Positive charged surface: 260.647	Negative charged surface: 190.355	Volume: 214.5
Hydrophobic surface: 301.498	Hydrophilic surface: 149.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.