MMsINC Database Search


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MMsINC code: MMs00426691

Type: Neutral
Formula: C₉H₁₁NO₄S

SMILES:

S(=O)(=O)(NC)c1cc2OCCOc2cc1

InChI:

InChI=1/C9H11NO4S/c1-10-15(11,12)7-2-3-8-9(6-7)14-5-4-13-8/h2-3,6,10H,4-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.2638 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.47246	SlogP: 0.3659	Reactive groups: 0

Topological Properties
Globularity: 0.0884092	Sterimol/B1: 2.16588	Sterimol/B2: 2.33671	Sterimol/B3: 4.56117
Sterimol/B4: 5.75261	Sterimol/L: 11.7976

Surface and Volume Properties
Accessible surface: 404.245	Positive charged surface: 279.604	Negative charged surface: 124.64	Volume: 190.625
Hydrophobic surface: 294.048	Hydrophilic surface: 110.197

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.