MMsINC Database Search


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MMsINC code: MMs02822221

Type: Neutral
Formula: C₁₀H₁₃NO₅S

SMILES:

S(=O)(=O)(N)c1ccc(OCC)cc1C(OC)=O

InChI:

InChI=1/C10H13NO5S/c1-3-16-7-4-5-9(17(11,13)14)8(6-7)10(12)15-2/h4-6H,3H2,1-2H3,(H2,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4752 kcal/mol

Physical Properties
Molecular Weight: 259.282 g/mol	logS: -2.37081	SlogP: 0.5193	Reactive groups: 0

Topological Properties
Globularity: 0.0414189	Sterimol/B1: 2.80836	Sterimol/B2: 3.44611	Sterimol/B3: 4.47647
Sterimol/B4: 6.28554	Sterimol/L: 13.0265

Surface and Volume Properties
Accessible surface: 455.54	Positive charged surface: 301.725	Negative charged surface: 153.816	Volume: 218.875
Hydrophobic surface: 289.581	Hydrophilic surface: 165.959

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