MMsINC Database Search


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MMsINC code: MMs02524393

Type: Neutral
Formula: C₁₀H₁₅NO₅S

SMILES:

S(=O)(=O)(NCCO)c1cc(OC)ccc1OC

InChI:

InChI=1/C10H15NO5S/c1-15-8-3-4-9(16-2)10(7-8)17(13,14)11-5-6-12/h3-4,7,11-12H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5865 kcal/mol

Physical Properties
Molecular Weight: 261.298 g/mol	logS: -1.12108	SlogP: -0.0256	Reactive groups: 0

Topological Properties
Globularity: 0.120498	Sterimol/B1: 3.09842	Sterimol/B2: 3.92826	Sterimol/B3: 5.15464
Sterimol/B4: 5.4875	Sterimol/L: 13.4719

Surface and Volume Properties
Accessible surface: 461.038	Positive charged surface: 325.487	Negative charged surface: 135.55	Volume: 226
Hydrophobic surface: 318.273	Hydrophilic surface: 142.765

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: no related molecules available.